(3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one

C20H30O3 — CID 162891035

About (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one

(3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one (PubChem CID 162891035) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one.

Molecular Properties

• Compound Name: (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one
• PubChem CID: 162891035
• Molecular Formula: C20H30O3
• Molecular Weight: 318.46 g/mol
• Exact Mass: 318.22
• IUPAC Name: (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one
• SMILES: C=C1CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]1OO
• InChI: InChI=1S/C20H30O3/c1-13(2)19-16-8-7-15(4)18(23-22)9-6-14(3)10-11-20(16,5)12-17(19)21/h10,16,18,22H,4,6-9,11-12H2,1-3,5H3/b14-10+/t16-,18-,20-/m0/s1
• InChIKey: LYFGNPGVAPNYLI-SQKNFRRZSA-N
• XLogP: 5.24
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.46
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one?

The IUPAC name of (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one (CID 162891035) is (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one.

What is the SMILES notation for (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one?

The canonical SMILES for (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one is C=C1CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]1OO.

What is the InChIKey of (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one?

The InChIKey is LYFGNPGVAPNYLI-SQKNFRRZSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)19-16-8-7-15(4)18(23-22)9-6-14(3)10-11-20(16,5)12-17(19)21/h10,16,18,22H,4,6-9,11-12H2,1-3,5H3/b14-10+/t16-,18-,20-/m0/s1.

What are the key properties of (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one?

(3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one has a molecular weight of 318.46 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one is sourced from PubChem (CID 162891035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).