(2R-trans)-2-(3,4-Bis(phenylmethoxy)phenyl)-3,4-dihydro-3,5,7-tris(phenylmethoxy)-2H-1-benzopyran

CAS Number: 85443-49-8

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C(c1ccccc1)O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C50H44O6

Molecular Weight

740.893

Drug-likeness

-0.62266

CAS

85443-49-8

InChI key

ZQXZWSRJQYKNEG-CDKYPKJRSA-N

SMILES

C(c1ccccc1)O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2

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	85443-49-8
Molecule Name	(2R-trans)-2-(3,4-Bis(phenylmethoxy)phenyl)-3,4-dihydro-3,5,7-tris(phenylmethoxy)-2H-1-benzopyran
Molecular Formula	C50H44O6
SMILES	C(c1ccccc1)O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2
InChI	InChI=1S/C50H44O6/c1-6-16-37(17-7-1)32-51-43-29-46(53-34-39-20-10-3-11-21-39)44-31-49(55-36-41-24-14-5-15-25-41)50(56-47(44)30-43)42-26-27-45(52-33-38-18-8-2-9-19-38)48(28-42)54-35-40-22-12-4-13-23-40/h1-30,49-50H,31-36H2/t49-,50-/m1/s1
InChI Key	ZQXZWSRJQYKNEG-CDKYPKJRSA-N
CanonicalSyTyLFy	3a74d9a0f9666f96
TotalMolweight	740.893
Molecular Weight	740.893
MonoisotopicMass	740.31379
CLogP	10.13
CLogS	-9.763
H Acceptors	6
TotalSurfaceArea	585.88
Relative PSA	0.10241
PolarSurfaceArea	55.38
Drug-likeness	-0.62266
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.375
Molecula Flexibility	0.3056
Molecular Complexity	0.91853
Fragments	1
Non HAtoms	56
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	16
Rings Closures	8
Small Rings	8
Aromatic Rings	7
Aromatic Atoms	42
Sp3Atoms	14
Symmetricatoms	10
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
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100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
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100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
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100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
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100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
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100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
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