9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one

C₄₁H₃₈O₁₁ — CID 123953521

About 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one

9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one (PubChem CID 123953521) has the molecular formula C₄₁H₃₈O₁₁ and a molecular weight of 706.74 g/mol. Its IUPAC name is 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one.

Molecular Properties

• Compound Name: 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one
• PubChem CID: 123953521
• Molecular Formula: C₄₁H₃₈O₁₁
• Molecular Weight: 706.74 g/mol
• Exact Mass: 706.24
• IUPAC Name: 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one
• SMILES: CC(C)=CCC1=C(c2ccc(O)cc2O)Oc2c(c(O)cc(O)c2C2C=C(C)CC(c3ccc(O)cc3O)C2C(=O)c2ccc(O)cc2O)CC1=O
• InChI: InChI=1S/C41H38O11/c1-19(2)4-8-26-34(48)17-29-35(49)18-36(50)38(41(29)52-40(26)27-11-7-23(44)16-33(27)47)30-13-20(3)12-28(24-9-5-21(42)14-31(24)45)37(30)39(51)25-10-6-22(43)15-32(25)46/h4-7,9-11,13-16,18,28,30,37,42-47,49-50H,8,12,17H2,1-3H3
• InChIKey: JPLMIBAERKVARG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 205.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one?

The IUPAC name of 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one (CID 123953521) is 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one.

What is the SMILES notation for 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one?

The canonical SMILES for 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one is CC(C)=CCC1=C(c2ccc(O)cc2O)Oc2c(c(O)cc(O)c2C2C=C(C)CC(c3ccc(O)cc3O)C2C(=O)c2ccc(O)cc2O)CC1=O.

What is the InChIKey of 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one?

The InChIKey is JPLMIBAERKVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O11/c1-19(2)4-8-26-34(48)17-29-35(49)18-36(50)38(41(29)52-40(26)27-11-7-23(44)16-33(27)47)30-13-20(3)12-28(24-9-5-21(42)14-31(24)45)37(30)39(51)25-10-6-22(43)15-32(25)46/h4-7,9-11,13-16,18,28,30,37,42-47,49-50H,8,12,17H2,1-3H3.

What are the key properties of 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one?

9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one has a molecular weight of 706.74 g/mol, XLogP of 7.32, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one is sourced from PubChem (CID 123953521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123953521 — identifiers, structure, computed properties (public domain)

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