2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid

C34H35NO13 — CID 163102410

About 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid

2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 163102410) has the molecular formula C34H35NO13 and a molecular weight of 665.65 g/mol. Its IUPAC name is 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 163102410
• Molecular Formula: C34H35NO13
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid
• SMILES: CNC(O)C1(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)CC(O)(C(=O)O)C(Cc2ccccc2)C1OC(=O)C=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C34H35NO13/c1-35-31(43)34(48-29(42)14-10-21-8-12-24(37)26(39)17-21)27(40)18-33(46,32(44)45)22(15-19-5-3-2-4-6-19)30(34)47-28(41)13-9-20-7-11-23(36)25(38)16-20/h2-14,16-17,22,27,30-31,35-40,43,46H,15,18H2,1H3,(H,44,45)
• InChIKey: LGWKRCUNLGVTRX-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 243.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.65
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid (CID 163102410) is 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid is CNC(O)C1(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)CC(O)(C(=O)O)C(Cc2ccccc2)C1OC(=O)C=Cc1ccc(O)c(O)c1.

What is the InChIKey of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid?

The InChIKey is LGWKRCUNLGVTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO13/c1-35-31(43)34(48-29(42)14-10-21-8-12-24(37)26(39)17-21)27(40)18-33(46,32(44)45)22(15-19-5-3-2-4-6-19)30(34)47-28(41)13-9-20-7-11-23(36)25(38)16-20/h2-14,16-17,22,27,30-31,35-40,43,46H,15,18H2,1H3,(H,44,45).

What are the key properties of 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid?

2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 665.65 g/mol, XLogP of 1.41, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163102410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).