(3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one

C20H30O3 — CID 46833128

About (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one

(3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one (PubChem CID 46833128) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one.

Molecular Properties

• Compound Name: (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
• PubChem CID: 46833128
• Molecular Formula: C20H30O3
• Molecular Weight: 318.46 g/mol
• Exact Mass: 318.22
• IUPAC Name: (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
• SMILES: CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H](OO)/C(C)=C/C[C@H]12
• 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/h7,10,16,18,22H,6,8-9,11-12H2,1-5H3/b14-10+,15-7+/t16-,18-,20-/m1/s1
• InChIKey: XIWBBVNJGMKOMD-CBDHSLHVSA-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 (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?

The IUPAC name of (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one (CID 46833128) is (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one.

What is the SMILES notation for (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?

The canonical SMILES for (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H](OO)/C(C)=C/C[C@H]12.

What is the InChIKey of (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?

The InChIKey is XIWBBVNJGMKOMD-CBDHSLHVSA-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/h7,10,16,18,22H,6,8-9,11-12H2,1-5H3/b14-10+,15-7+/t16-,18-,20-/m1/s1.

What are the key properties of (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one?

(3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[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 (3aR,5E,9R,10E,12aS)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,9,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one is sourced from PubChem (CID 46833128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).