1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one

C30H34O8 — CID 162974507

About 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one

1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one (PubChem CID 162974507) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one.

Molecular Properties

• Compound Name: 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one
• PubChem CID: 162974507
• Molecular Formula: C30H34O8
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one
• SMILES: COc1cc(CCC(=O)C(Cc2cccc(O)c2)C(O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O
• InChI: InChI=1S/C30H34O8/c1-37-28-17-19(16-27(35)29(28)36)7-10-24(32)23(15-18-4-2-5-21(31)14-18)25(33)11-8-20-9-12-26(34)30-22(20)6-3-13-38-30/h2,4-5,9,12,14,16-17,23,25,31,33-36H,3,6-8,10-11,13,15H2,1H3
• InChIKey: JZACPASOKRBJQR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one?

The IUPAC name of 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one (CID 162974507) is 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one.

What is the SMILES notation for 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one?

The canonical SMILES for 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one is COc1cc(CCC(=O)C(Cc2cccc(O)c2)C(O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O.

What is the InChIKey of 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one?

The InChIKey is JZACPASOKRBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O8/c1-37-28-17-19(16-27(35)29(28)36)7-10-24(32)23(15-18-4-2-5-21(31)14-18)25(33)11-8-20-9-12-26(34)30-22(20)6-3-13-38-30/h2,4-5,9,12,14,16-17,23,25,31,33-36H,3,6-8,10-11,13,15H2,1H3.

What are the key properties of 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one?

1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one has a molecular weight of 522.59 g/mol, XLogP of 4.20, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one is sourced from PubChem (CID 162974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).