(E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

C28H42O5 — CID 162985797

About (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

(E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one (PubChem CID 162985797) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one.

Molecular Properties

• Compound Name: (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
• PubChem CID: 162985797
• Molecular Formula: C28H42O5
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.30
• IUPAC Name: (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
• SMILES: COc1cc(C)c(O)c(C/C=C(\C)CC(=O)C[C@]2(C)CCC[C@]2(C)C(=O)CCC(C)(C)O)c1
• InChI: InChI=1S/C28H42O5/c1-19(9-10-21-17-23(33-7)16-20(2)25(21)31)15-22(29)18-27(5)12-8-13-28(27,6)24(30)11-14-26(3,4)32/h9,16-17,31-32H,8,10-15,18H2,1-7H3/b19-9+/t27-,28+/m0/s1
• InChIKey: CBINKYHDZAVWSM-DTHLBTNTSA-N
• XLogP: 5.86
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?

The IUPAC name of (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one (CID 162985797) is (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one.

What is the SMILES notation for (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?

The canonical SMILES for (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one is COc1cc(C)c(O)c(C/C=C(\C)CC(=O)C[C@]2(C)CCC[C@]2(C)C(=O)CCC(C)(C)O)c1.

What is the InChIKey of (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?

The InChIKey is CBINKYHDZAVWSM-DTHLBTNTSA-N. The full InChI is InChI=1S/C28H42O5/c1-19(9-10-21-17-23(33-7)16-20(2)25(21)31)15-22(29)18-27(5)12-8-13-28(27,6)24(30)11-14-26(3,4)32/h9,16-17,31-32H,8,10-15,18H2,1-7H3/b19-9+/t27-,28+/m0/s1.

What are the key properties of (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?

(E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one has a molecular weight of 458.64 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one is sourced from PubChem (CID 162985797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).