(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C29H46O2 — CID 132915530

About (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one

(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 132915530) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
• PubChem CID: 132915530
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
• SMILES: CC(C)=CCC/C(C)=C/C[C@@]1(C(O)CCC=C(C)C)C[C@H](CC=C(C)C)C(C)=CC1=O
• InChI: InChI=1S/C29H46O2/c1-21(2)11-9-13-24(7)17-18-29(27(30)14-10-12-22(3)4)20-26(16-15-23(5)6)25(8)19-28(29)31/h11-12,15,17,19,26-27,30H,9-10,13-14,16,18,20H2,1-8H3/b24-17+/t26-,27?,29-/m0/s1
• InChIKey: BHRRRCBKGVZZOE-VEARHCATSA-N
• XLogP: 8.05
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	8.05
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 (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?

The IUPAC name of (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 132915530) is (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

What is the SMILES notation for (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?

The canonical SMILES for (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC/C(C)=C/C[C@@]1(C(O)CCC=C(C)C)C[C@H](CC=C(C)C)C(C)=CC1=O.

What is the InChIKey of (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?

The InChIKey is BHRRRCBKGVZZOE-VEARHCATSA-N. The full InChI is InChI=1S/C29H46O2/c1-21(2)11-9-13-24(7)17-18-29(27(30)14-10-12-22(3)4)20-26(16-15-23(5)6)25(8)19-28(29)31/h11-12,15,17,19,26-27,30H,9-10,13-14,16,18,20H2,1-8H3/b24-17+/t26-,27?,29-/m0/s1.

What are the key properties of (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?

(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 426.69 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 132915530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).