(2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoate

CAS Number: 4099-90-5

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O=C(c1ccccc1)OC(C(C(C(C1OC(c2ccccc2)=O)OC(c2ccccc2)=O)OC(c2ccccc2)=O)OC(c2ccccc2)=O)C1OC(c1ccccc1)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C48H36O12

Molecular Weight

804.802

Drug-likeness

-0.8

CAS

4099-90-5

InChI key

PGIHUYLQFKRAJE-UHFFFAOYSA-N

SMILES

O=C(c1ccccc1)OC(C(C(C(C1OC(c2ccccc2)=O)OC(c2ccccc2)=O)OC(c2ccccc2)=O)OC(c2ccccc2)=O)C1OC(c1ccccc1)=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	4099-90-5
Molecule Name	(2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoate
Molecular Formula	C48H36O12
SMILES	O=C(c1ccccc1)OC(C(C(C(C1OC(c2ccccc2)=O)OC(c2ccccc2)=O)OC(c2ccccc2)=O)OC(c2ccccc2)=O)C1OC(c1ccccc1)=O
InChI	InChI=1S/C48H36O12/c49-43(31-19-7-1-8-20-31)55-37-38(56-44(50)32-21-9-2-10-22-32)40(58-46(52)34-25-13-4-14-26-34)42(60-48(54)36-29-17-6-18-30-36)41(59-47(53)35-27-15-5-16-28-35)39(37)57-45(51)33-23-11-3-12-24-33/h1-30,37-42H
InChI Key	PGIHUYLQFKRAJE-UHFFFAOYSA-N
CanonicalSyTyLFy	808623cddd02b7ec
TotalMolweight	804.802
Molecular Weight	804.802
MonoisotopicMass	804.22068
CLogP	8.5098
CLogS	-9.236
H Acceptors	12
TotalSurfaceArea	600.06
Relative PSA	0.23038
PolarSurfaceArea	157.8
Drug-likeness	-0.8
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.26667
Molecula Flexibility	0.254
Molecular Complexity	0.96494
Fragments	1
Non HAtoms	60
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	18
Rings Closures	7
Small Rings	7
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	12
Symmetricatoms	52

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
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100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
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100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
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100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ