(2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate

CAS Number: 71627-65-1

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C59H68O7

Molecular Weight

889.182

Drug-likeness

-25.619

CAS

71627-65-1

InChI key

GUNKUHBCBGSLRV-CZDCYKPLSA-N

SMILES

CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	71627-65-1
Molecule Name	(2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate
Molecular Formula	C59H68O7
SMILES	CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O
InChI	InChI=1S/C59H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-58(60)65-57-41-52-54(63-44-48-31-22-16-23-32-48)39-51(61-42-46-27-18-14-19-28-46)40-55(52)66-59(57)50-36-37-53(62-43-47-29-20-15-21-30-47)56(38-50)64-45-49-33-24-17-25-34-49/h14-25,27-34,36-40,57,59H,
InChI Key	GUNKUHBCBGSLRV-CZDCYKPLSA-N
CanonicalSyTyLFy	c5947641012d48d7
TotalMolweight	889.182
Molecular Weight	889.182
MonoisotopicMass	888.496505
CLogP	15.13
CLogS	-12.502
H Acceptors	7
TotalSurfaceArea	735.01
Relative PSA	0.099373
PolarSurfaceArea	72.45
Drug-likeness	-25.619
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.43939
Molecula Flexibility	0.34323
Molecular Complexity	0.92036
Fragments	1
Non HAtoms	66
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	2
Rotatable Bond	29
Rings Closures	7
Small Rings	7
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	28
Symmetricatoms	8
StereoCon	this enantiomer

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ