[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate

C56H68O11 — CID 15984926

IUPAC[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](O[C@H]3C=C(CO)[C@H](OC(=O)c4ccccc4)C[C@@H]4C5=C(C(C)C)CC[C@]5(C)CC[C@@]34C)OC[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C56H68O11/c1-36(2)45-25-26-55(3)27-28-56(4)46(50(45)55)30-47(66-53(58)40-11-9-8-10-12-40)41(31-57)29-49(56)67-54-52(64-34-39-17-23-44(61-7)24-18-39)51(63-33-38-15-21-43(60-6)22-16-38)48(35-65-54)62-32-37-13-19-42(59-5)20-14-37/h8-24,29,36,46-49,51-52,54,57H,25-28,30-35H2,1-7H3/t46-,47-,48-,49+,51+,52-,54+,55-,56-/m1/s1
InChIKeyZLHQMHSLYDAYHA-UMOSYJFLSA-N
MW917.15 g/mol
LogP10.23
Rot. Bonds18

About [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate

[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate (PubChem CID 15984926) has the molecular formula C56H68O11 and a molecular weight of 917.15 g/mol. Its IUPAC name is [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate
PubChem CID15984926
Molecular FormulaC56H68O11
Molecular Weight917.15 g/mol
Exact Mass916.48
IUPAC Name[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](O[C@H]3C=C(CO)[C@H](OC(=O)c4ccccc4)C[C@@H]4C5=C(C(C)C)CC[C@]5(C)CC[C@@]34C)OC[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C56H68O11/c1-36(2)45-25-26-55(3)27-28-56(4)46(50(45)55)30-47(66-53(58)40-11-9-8-10-12-40)41(31-57)29-49(56)67-54-52(64-34-39-17-23-44(61-7)24-18-39)51(63-33-38-15-21-43(60-6)22-16-38)48(35-65-54)62-32-37-13-19-42(59-5)20-14-37/h8-24,29,36,46-49,51-52,54,57H,25-28,30-35H2,1-7H3/t46-,47-,48-,49+,51+,52-,54+,55-,56-/m1/s1
InChIKeyZLHQMHSLYDAYHA-UMOSYJFLSA-N
XLogP10.23
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.15
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate with MolForge

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Related Compounds

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[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
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[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
9-benzoyloxy-8-(benzoyloxymethyl)-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
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[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate
CID 101215668
methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2S,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate
CID 11285851
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate?
The IUPAC name of [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate (CID 15984926) is [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate.
What is the SMILES notation for [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate?
The canonical SMILES for [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate is COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](O[C@H]3C=C(CO)[C@H](OC(=O)c4ccccc4)C[C@@H]4C5=C(C(C)C)CC[C@]5(C)CC[C@@]34C)OC[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate?
The InChIKey is ZLHQMHSLYDAYHA-UMOSYJFLSA-N. The full InChI is InChI=1S/C56H68O11/c1-36(2)45-25-26-55(3)27-28-56(4)46(50(45)55)30-47(66-53(58)40-11-9-8-10-12-40)41(31-57)29-49(56)67-54-52(64-34-39-17-23-44(61-7)24-18-39)51(63-33-38-15-21-43(60-6)22-16-38)48(35-65-54)62-32-37-13-19-42(59-5)20-14-37/h8-24,29,36,46-49,51-52,54,57H,25-28,30-35H2,1-7H3/t46-,47-,48-,49+,51+,52-,54+,55-,56-/m1/s1.
What are the key properties of [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate?
[(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate has a molecular weight of 917.15 g/mol, XLogP of 10.23, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] benzoate is sourced from PubChem (CID 15984926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).