4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C33H42O7 — CID 163093853

About 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 163093853) has the molecular formula C33H42O7 and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

• Compound Name: 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• PubChem CID: 163093853
• Molecular Formula: C33H42O7
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.29
• IUPAC Name: 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• SMILES: COc1cc(CCC(O)C(Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O
• InChI: InChI=1S/C33H42O7/c1-22(2)8-7-17-40-32-21-25(19-30(37)33(32)38)13-15-28(35)26(18-23-9-5-4-6-10-23)27(34)14-11-24-12-16-29(36)31(20-24)39-3/h4-6,9-10,12,16,19-22,26-27,34,36-38H,7-8,11,13-15,17-18H2,1-3H3
• InChIKey: SGIIIQCVJOPRCA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The IUPAC name of 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 163093853) is 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

What is the SMILES notation for 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The canonical SMILES for 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCC(O)C(Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O.

What is the InChIKey of 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The InChIKey is SGIIIQCVJOPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O7/c1-22(2)8-7-17-40-32-21-25(19-30(37)33(32)38)13-15-28(35)26(18-23-9-5-4-6-10-23)27(34)14-11-24-12-16-29(36)31(20-24)39-3/h4-6,9-10,12,16,19-22,26-27,34,36-38H,7-8,11,13-15,17-18H2,1-3H3.

What are the key properties of 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 550.69 g/mol, XLogP of 5.98, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 163093853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).