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

C37H42O8 — CID 162864138

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

4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one (PubChem CID 162864138) has the molecular formula C37H42O8 and a molecular weight of 614.74 g/mol. Its IUPAC name is 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one.

Molecular Properties

• Compound Name: 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
• PubChem CID: 162864138
• Molecular Formula: C37H42O8
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.29
• IUPAC Name: 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
• SMILES: COc1cc(C2CC(=O)CC(O)C(C3(c4ccc(O)c(O)c4)CCCCC3O)CC#CC2Cc2ccccc2)c(CO)cc1O
• InChI: InChI=1S/C37H42O8/c1-45-35-21-29(25(22-38)17-34(35)43)28-19-27(39)20-32(41)30(11-7-10-24(28)16-23-8-3-2-4-9-23)37(15-6-5-12-36(37)44)26-13-14-31(40)33(42)18-26/h2-4,8-9,13-14,17-18,21,24,28,30,32,36,38,40-44H,5-6,11-12,15-16,19-20,22H2,1H3
• InChIKey: UEUQEHKYSQELCW-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one (CID 162864138) is 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one.

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

The canonical SMILES for 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one is COc1cc(C2CC(=O)CC(O)C(C3(c4ccc(O)c(O)c4)CCCCC3O)CC#CC2Cc2ccccc2)c(CO)cc1O.

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

The InChIKey is UEUQEHKYSQELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O8/c1-45-35-21-29(25(22-38)17-34(35)43)28-19-27(39)20-32(41)30(11-7-10-24(28)16-23-8-3-2-4-9-23)37(15-6-5-12-36(37)44)26-13-14-31(40)33(42)18-26/h2-4,8-9,13-14,17-18,21,24,28,30,32,36,38,40-44H,5-6,11-12,15-16,19-20,22H2,1H3.

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

4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one has a molecular weight of 614.74 g/mol, XLogP of 4.85, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one is sourced from PubChem (CID 162864138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).