[(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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 163021049

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

[(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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 163021049) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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: 163021049
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: [(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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]1CC(=O)C(C)(C)C=C[C@@H](C)[C@@H](O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2C=C1C
• InChI: InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27-28,35H,16-17H2,1-7H3/t18-,20-,24+,25-,27+,28-,31-/m1/s1
• InChIKey: RHPFLGFCKKCWKG-PMGCHNCCSA-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,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate (CID 163021049) is [(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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]1CC(=O)C(C)(C)C=C[C@@H](C)[C@@H](O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2C=C1C.

What is the InChIKey of [(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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 RHPFLGFCKKCWKG-PMGCHNCCSA-N. The full InChI is InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27-28,35H,16-17H2,1-7H3/t18-,20-,24+,25-,27+,28-,31-/m1/s1.

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

[(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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,2R,3aR,4R,5R,11R,13aS)-3a,11-diacetyloxy-4-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 163021049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).