(10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one

C21H34O2 — CID 123179475

About (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one

(10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one (PubChem CID 123179475) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one.

Molecular Properties

• Compound Name: (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
• PubChem CID: 123179475
• Molecular Formula: C21H34O2
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.26
• IUPAC Name: (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
• SMILES: CO[C@@]1(C)C=C[C@H](C(C)C)CCC(C)=CCCC(C)=CC(=O)C1
• InChI: InChI=1S/C21H34O2/c1-16(2)19-11-10-17(3)8-7-9-18(4)14-20(22)15-21(5,23-6)13-12-19/h8,12-14,16,19H,7,9-11,15H2,1-6H3/t19-,21+/m1/s1
• InChIKey: XEUGRJJXIPPPSC-CTNGQTDRSA-N
• XLogP: 5.65
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
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 (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?

The IUPAC name of (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one (CID 123179475) is (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one.

What is the SMILES notation for (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?

The canonical SMILES for (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one is CO[C@@]1(C)C=C[C@H](C(C)C)CCC(C)=CCCC(C)=CC(=O)C1.

What is the InChIKey of (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?

The InChIKey is XEUGRJJXIPPPSC-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H34O2/c1-16(2)19-11-10-17(3)8-7-9-18(4)14-20(22)15-21(5,23-6)13-12-19/h8,12-14,16,19H,7,9-11,15H2,1-6H3/t19-,21+/m1/s1.

What are the key properties of (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?

(10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one has a molecular weight of 318.50 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one is sourced from PubChem (CID 123179475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).