(1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C25H36O3 — CID 14192310

About (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 14192310) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

• Compound Name: (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• PubChem CID: 14192310
• Molecular Formula: C25H36O3
• Molecular Weight: 384.56 g/mol
• Exact Mass: 384.27
• IUPAC Name: (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• SMILES: CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C/C=C(\C)CO
• InChI: InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7-,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1
• InChIKey: JQVNCYNADFKYNN-ULDGFZFLSA-N
• XLogP: 5.19
• TPSA: 52.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The IUPAC name of (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 14192310) is (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

What is the SMILES notation for (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The canonical SMILES for (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C/C=C(\C)CO.

What is the InChIKey of (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The InChIKey is JQVNCYNADFKYNN-ULDGFZFLSA-N. The full InChI is InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7-,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1.

What are the key properties of (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

(1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 384.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 14192310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).