[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate

C36H40O8 — CID 71694424

IUPAC[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1/C=C(/C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)/C=C/C(C)C2=O
InChIInChI=1S/C36H40O8/c1-22-17-18-35(5,6)30(38)20-29(42-33(40)26-13-9-7-10-14-26)23(2)19-28-31(43-34(41)27-15-11-8-12-16-27)24(3)21-36(28,32(22)39)44-25(4)37/h7-19,22,24,28-29,31H,20-21H2,1-6H3/b18-17+,23-19-
InChIKeyIBMKFRJIFFORNR-QJRLKQHFSA-N
MW600.71 g/mol
LogP6.10
Rot. Bonds5

About [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate

[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate (PubChem CID 71694424) has the molecular formula C36H40O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate.

Molecular Properties

Compound Name[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
PubChem CID71694424
Molecular FormulaC36H40O8
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
SMILESCC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1/C=C(/C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)/C=C/C(C)C2=O
InChIInChI=1S/C36H40O8/c1-22-17-18-35(5,6)30(38)20-29(42-33(40)26-13-9-7-10-14-26)23(2)19-28-31(43-34(41)27-15-11-8-12-16-27)24(3)21-36(28,32(22)39)44-25(4)37/h7-19,22,24,28-29,31H,20-21H2,1-6H3/b18-17+,23-19-
InChIKeyIBMKFRJIFFORNR-QJRLKQHFSA-N
XLogP6.10
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate?
The IUPAC name of [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate (CID 71694424) is [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate.
What is the SMILES notation for [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate?
The canonical SMILES for [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate is CC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1/C=C(/C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)/C=C/C(C)C2=O.
What is the InChIKey of [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate?
The InChIKey is IBMKFRJIFFORNR-QJRLKQHFSA-N. The full InChI is InChI=1S/C36H40O8/c1-22-17-18-35(5,6)30(38)20-29(42-33(40)26-13-9-7-10-14-26)23(2)19-28-31(43-34(41)27-15-11-8-12-16-27)24(3)21-36(28,32(22)39)44-25(4)37/h7-19,22,24,28-29,31H,20-21H2,1-6H3/b18-17+,23-19-.
What are the key properties of [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate?
[(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate has a molecular weight of 600.71 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,12Z)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate is sourced from PubChem (CID 71694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).