(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one

C30H46O3 — CID 163046071

About (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one

(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one (PubChem CID 163046071) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
• PubChem CID: 163046071
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
• SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@@H]2O)C(C)(C)CCC1
• InChI: InChI=1S/C30H46O3/c1-22(11-7-12-23(2)15-9-17-26-21-28(31)33-29(26)32)13-8-14-24(3)18-19-27-25(4)16-10-20-30(27,5)6/h11,14-15,21,29,32H,7-10,12-13,16-20H2,1-6H3/b22-11+,23-15+,24-14+/t29-/m0/s1
• InChIKey: OJUPTYHGKDPXFU-BDJJGNGBSA-N
• XLogP: 8.27
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?

The IUPAC name of (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one (CID 163046071) is (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one.

What is the SMILES notation for (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?

The canonical SMILES for (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@@H]2O)C(C)(C)CCC1.

What is the InChIKey of (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?

The InChIKey is OJUPTYHGKDPXFU-BDJJGNGBSA-N. The full InChI is InChI=1S/C30H46O3/c1-22(11-7-12-23(2)15-9-17-26-21-28(31)33-29(26)32)13-8-14-24(3)18-19-27-25(4)16-10-20-30(27,5)6/h11,14-15,21,29,32H,7-10,12-13,16-20H2,1-6H3/b22-11+,23-15+,24-14+/t29-/m0/s1.

What are the key properties of (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?

(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one has a molecular weight of 454.70 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one is sourced from PubChem (CID 163046071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).