[(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C29H34O7 — CID 155534136

IUPAC[(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)C(=O)CC(=O)C(C)(C)C/C=C(\C)C2=O
InChIInChI=1S/C29H34O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-12,14,19,22,25H,13,15-16H2,1-6H3/b17-12+,18-14+/t19-,22+,25+,29-/m1/s1
InChIKeyUUCGCNABLPLWMM-DVIPKXGJSA-N
MW494.58 g/mol
LogP4.59
Rot. Bonds3

About [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 155534136) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID155534136
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name[(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)C(=O)CC(=O)C(C)(C)C/C=C(\C)C2=O
InChIInChI=1S/C29H34O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-12,14,19,22,25H,13,15-16H2,1-6H3/b17-12+,18-14+/t19-,22+,25+,29-/m1/s1
InChIKeyUUCGCNABLPLWMM-DVIPKXGJSA-N
XLogP4.59
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 155534136) is [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)C(=O)CC(=O)C(C)(C)C/C=C(\C)C2=O.
What is the InChIKey of [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is UUCGCNABLPLWMM-DVIPKXGJSA-N. The full InChI is InChI=1S/C29H34O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-12,14,19,22,25H,13,15-16H2,1-6H3/b17-12+,18-14+/t19-,22+,25+,29-/m1/s1.
What are the key properties of [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 494.58 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,5E,12E,13aS)-3a-acetyloxy-2,5,8,8,12-pentamethyl-4,9,11-trioxo-2,3,7,13a-tetrahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 155534136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).