(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C32H30O13 — CID 162891822

About (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 162891822) has the molecular formula C32H30O13 and a molecular weight of 622.58 g/mol. Its IUPAC name is (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 162891822
• Molecular Formula: C32H30O13
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.17
• IUPAC Name: (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](Cc2ccccc2)[C@@](O)(C(=O)O)C[C@@H](O)[C@]1(O)OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C32H30O13/c33-22-10-6-19(15-24(22)35)8-12-27(38)44-29-21(14-18-4-2-1-3-5-18)31(42,30(40)41)17-26(37)32(29,43)45-28(39)13-9-20-7-11-23(34)25(36)16-20/h1-13,15-16,21,26,29,33-37,42-43H,14,17H2,(H,40,41)/b12-8+,13-9+/t21-,26-,29-,31-,32+/m1/s1
• InChIKey: MXVSFVRBRFDEQZ-UZHFFHNBSA-N
• XLogP: 1.82
• TPSA: 231.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 162891822) is (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](Cc2ccccc2)[C@@](O)(C(=O)O)C[C@@H](O)[C@]1(O)OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

The InChIKey is MXVSFVRBRFDEQZ-UZHFFHNBSA-N. The full InChI is InChI=1S/C32H30O13/c33-22-10-6-19(15-24(22)35)8-12-27(38)44-29-21(14-18-4-2-1-3-5-18)31(42,30(40)41)17-26(37)32(29,43)45-28(39)13-9-20-7-11-23(34)25(36)16-20/h1-13,15-16,21,26,29,33-37,42-43H,14,17H2,(H,40,41)/b12-8+,13-9+/t21-,26-,29-,31-,32+/m1/s1.

What are the key properties of (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid?

(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 622.58 g/mol, XLogP of 1.82, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).