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

C34H36O7 — CID 85104690

IUPAC9-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
SMILESCC(C)C1=C2C3CC(OC(=O)c4ccccc4)C(COC(=O)c4ccccc4)=CC(=O)C3(C)CCC2(C(=O)O)CC1
InChIInChI=1S/C34H36O7/c1-21(2)25-14-15-34(32(38)39)17-16-33(3)26(29(25)34)19-27(41-31(37)23-12-8-5-9-13-23)24(18-28(33)35)20-40-30(36)22-10-6-4-7-11-22/h4-13,18,21,26-27H,14-17,19-20H2,1-3H3,(H,38,39)
InChIKeyBHACRICJKFFIAH-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.20
Rot. Bonds7

About 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

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 (PubChem CID 85104690) has the molecular formula C34H36O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID85104690
Molecular FormulaC34H36O7
Molecular Weight556.66 g/mol
Exact Mass556.25
IUPAC Name9-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
SMILESCC(C)C1=C2C3CC(OC(=O)c4ccccc4)C(COC(=O)c4ccccc4)=CC(=O)C3(C)CCC2(C(=O)O)CC1
InChIInChI=1S/C34H36O7/c1-21(2)25-14-15-34(32(38)39)17-16-33(3)26(29(25)34)19-27(41-31(37)23-12-8-5-9-13-23)24(18-28(33)35)20-40-30(36)22-10-6-4-7-11-22/h4-13,18,21,26-27H,14-17,19-20H2,1-3H3,(H,38,39)
InChIKeyBHACRICJKFFIAH-UHFFFAOYSA-N
XLogP6.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 56666430
[(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
(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 91112082
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(3,4-dibenzoyloxy-2,3-dihydrofuran-5-yl)methyl benzoate
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(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
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[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
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(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate
CID 177144268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 85104690) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C2C3CC(OC(=O)c4ccccc4)C(COC(=O)c4ccccc4)=CC(=O)C3(C)CCC2(C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is BHACRICJKFFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O7/c1-21(2)25-14-15-34(32(38)39)17-16-33(3)26(29(25)34)19-27(41-31(37)23-12-8-5-9-13-23)24(18-28(33)35)20-40-30(36)22-10-6-4-7-11-22/h4-13,18,21,26-27H,14-17,19-20H2,1-3H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 556.66 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85104690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).