5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one

C28H40O6 — CID 6481822

About 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one

5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one (PubChem CID 6481822) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one
• PubChem CID: 6481822
• Molecular Formula: C28H40O6
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.28
• IUPAC Name: 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one
• SMILES: COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCCC1(C)OC(C)(C)C(O)CC1=O
• InChI: InChI=1S/C28H40O6/c1-18(9-8-12-28(6)25(32)17-24(31)27(4,5)34-28)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,24,30-31H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+
• InChIKey: PYJKLSJHTSUGQF-DZPGJBBUSA-N
• XLogP: 5.16
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one?

The IUPAC name of 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one (CID 6481822) is 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one.

What is the SMILES notation for 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one?

The canonical SMILES for 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one is COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCCC1(C)OC(C)(C)C(O)CC1=O.

What is the InChIKey of 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one?

The InChIKey is PYJKLSJHTSUGQF-DZPGJBBUSA-N. The full InChI is InChI=1S/C28H40O6/c1-18(9-8-12-28(6)25(32)17-24(31)27(4,5)34-28)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,24,30-31H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+.

What are the key properties of 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one?

5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one has a molecular weight of 472.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one is sourced from PubChem (CID 6481822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).