[(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

C31H40O8 — CID 162979723

About [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

[(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (PubChem CID 162979723) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
• PubChem CID: 162979723
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
• SMILES: CC(=O)O[C@@H]1[C@@H](C)C=CC(C)(C)C(=O)C[C@@H](O)C(C)=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]12OC(C)=O
• InChI: InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/t18-,20-,24-,25+,27-,28+,31+/m0/s1
• InChIKey: OQLAYVOSMBSWSF-GUMXVGBASA-N
• XLogP: 4.60
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?

The IUPAC name of [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (CID 162979723) is [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate.

What is the SMILES notation for [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?

The canonical SMILES for [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is CC(=O)O[C@@H]1[C@@H](C)C=CC(C)(C)C(=O)C[C@@H](O)C(C)=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]12OC(C)=O.

What is the InChIKey of [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?

The InChIKey is OQLAYVOSMBSWSF-GUMXVGBASA-N. The full InChI is InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/t18-,20-,24-,25+,27-,28+,31+/m0/s1.

What are the key properties of [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate?

[(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 540.65 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,4R,5S,11R,13aS)-3a,4-diacetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 162979723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).