Trefoliol C

C₁₅H₂₂O₂ — CID 139591292

About Trefoliol C

Trefoliol C (PubChem CID 139591292) has the molecular formula C₁₅H₂₂O₂ and a molecular weight of 234.34 g/mol. Its IUPAC name is (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

• Compound Name: Trefoliol C
• PubChem CID: 139591292
• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.34 g/mol
• Exact Mass: 234.16
• IUPAC Name: (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
• SMILES: CC1(C)C[C@@H]2C3=C(CO)CC[C@@]3(C)C(=O)[C@@H]2C1
• InChI: InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m0/s1
• InChIKey: HGQHREUJQQAMKD-FIXISWKDSA-N
• XLogP: 2.71
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.34
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trefoliol C?

The IUPAC name of Trefoliol C (CID 139591292) is (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one.

What is the SMILES notation for Trefoliol C?

The canonical SMILES for Trefoliol C is CC1(C)C[C@@H]2C3=C(CO)CC[C@@]3(C)C(=O)[C@@H]2C1.

What is the InChIKey of Trefoliol C?

The InChIKey is HGQHREUJQQAMKD-FIXISWKDSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m0/s1.

What are the key properties of Trefoliol C?

Trefoliol C has a molecular weight of 234.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Trefoliol C is sourced from PubChem (CID 139591292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139591292 — identifiers, structure, computed properties (public domain)

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