(1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

C31H32O16 — CID 102404034

About (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid (PubChem CID 102404034) has the molecular formula C31H32O16 and a molecular weight of 660.58 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 102404034
• Molecular Formula: C31H32O16
• Molecular Weight: 660.58 g/mol
• Exact Mass: 660.17
• IUPAC Name: (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
• SMILES: CC(O)(CC(=O)O)CC(=O)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)46-23-13-31(44,29(41)42)12-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)28(23)47-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23-,28+,30?,31-/m1/s1
• InChIKey: BEKYZOSRHNMGCR-FMZRLEOLSA-N
• XLogP: 1.20
• TPSA: 274.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.58
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid (CID 102404034) is (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid.

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

The canonical SMILES for (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid is CC(O)(CC(=O)O)CC(=O)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.

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

The InChIKey is BEKYZOSRHNMGCR-FMZRLEOLSA-N. The full InChI is InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)46-23-13-31(44,29(41)42)12-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)28(23)47-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23-,28+,30?,31-/m1/s1.

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

(1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 660.58 g/mol, XLogP of 1.20, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5R)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 102404034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).