(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one

C32H34O7 — CID 162831607

About (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one

(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one (PubChem CID 162831607) has the molecular formula C32H34O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one.

Molecular Properties

• Compound Name: (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
• PubChem CID: 162831607
• Molecular Formula: C32H34O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.23
• IUPAC Name: (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
• SMILES: COc1cc([C@H]2CC(=O)C[C@H](O)[C@H](Cc3ccc(O)c(O)c3)CC#C[C@@H]2Cc2ccccc2)c(CO)cc1O
• InChI: InChI=1S/C32H34O7/c1-39-32-18-27(24(19-33)15-31(32)38)26-16-25(34)17-29(36)23(13-21-10-11-28(35)30(37)14-21)9-5-8-22(26)12-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,18,22-23,26,29,33,35-38H,9,12-13,16-17,19H2,1H3/t22-,23+,26+,29+/m1/s1
• InChIKey: APZFWKLHJVGKFF-GZQVLCAZSA-N
• XLogP: 4.22
• TPSA: 127.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one?

The IUPAC name of (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one (CID 162831607) is (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one.

What is the SMILES notation for (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one?

The canonical SMILES for (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one is COc1cc([C@H]2CC(=O)C[C@H](O)[C@H](Cc3ccc(O)c(O)c3)CC#C[C@@H]2Cc2ccccc2)c(CO)cc1O.

What is the InChIKey of (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one?

The InChIKey is APZFWKLHJVGKFF-GZQVLCAZSA-N. The full InChI is InChI=1S/C32H34O7/c1-39-32-18-27(24(19-33)15-31(32)38)26-16-25(34)17-29(36)23(13-21-10-11-28(35)30(37)14-21)9-5-8-22(26)12-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,18,22-23,26,29,33,35-38H,9,12-13,16-17,19H2,1H3/t22-,23+,26+,29+/m1/s1.

What are the key properties of (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one?

(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one has a molecular weight of 530.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one is sourced from PubChem (CID 162831607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).