[3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate

C28H40O5 — CID 6479923

About [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate

[3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate (PubChem CID 6479923) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate.

Molecular Properties

• Compound Name: [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate
• PubChem CID: 6479923
• Molecular Formula: C28H40O5
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.29
• IUPAC Name: [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate
• SMILES: CC(=O)OC1OC(=O)C=C1[C@H]1CC=C(CC/C=C(\C)CCC2=C(C)CCCC2(C)C)C(O)C1
• InChI: InChI=1S/C28H40O5/c1-18(11-14-24-19(2)9-7-15-28(24,4)5)8-6-10-21-12-13-22(16-25(21)30)23-17-26(31)33-27(23)32-20(3)29/h8,12,17,22,25,27,30H,6-7,9-11,13-16H2,1-5H3/b18-8+/t22-,25?,27?/m0/s1
• InChIKey: YFPJKEBHMGIVPZ-LPUMZQKISA-N
• XLogP: 6.09
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate?

The IUPAC name of [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate (CID 6479923) is [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate.

What is the SMILES notation for [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate?

The canonical SMILES for [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate is CC(=O)OC1OC(=O)C=C1[C@H]1CC=C(CC/C=C(\C)CCC2=C(C)CCCC2(C)C)C(O)C1.

What is the InChIKey of [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate?

The InChIKey is YFPJKEBHMGIVPZ-LPUMZQKISA-N. The full InChI is InChI=1S/C28H40O5/c1-18(11-14-24-19(2)9-7-15-28(24,4)5)8-6-10-21-12-13-22(16-25(21)30)23-17-26(31)33-27(23)32-20(3)29/h8,12,17,22,25,27,30H,6-7,9-11,13-16H2,1-5H3/b18-8+/t22-,25?,27?/m0/s1.

What are the key properties of [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate?

[3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate has a molecular weight of 456.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate is sourced from PubChem (CID 6479923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).