(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid

C33H32O14 — CID 163076306

About (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 163076306) has the molecular formula C33H32O14 and a molecular weight of 652.61 g/mol. Its IUPAC name is (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
• PubChem CID: 163076306
• Molecular Formula: C33H32O14
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.18
• IUPAC Name: (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@]1(CO)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C(=C/c1ccc(O)c(O)c1)c1cccc(CO)c1
• InChI: InChI=1S/C33H32O14/c34-16-20-2-1-3-21(10-20)22(11-19-5-8-24(37)26(39)13-19)30(42)46-28-15-32(45,31(43)44)14-27(40)33(28,17-35)47-29(41)9-6-18-4-7-23(36)25(38)12-18/h1-13,27-28,34-40,45H,14-17H2,(H,43,44)/b9-6+,22-11+/t27-,28-,32-,33+/m1/s1
• InChIKey: KBVSFNWSMWALDK-YZHCXTKSSA-N
• XLogP: 1.41
• TPSA: 251.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid (CID 163076306) is (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@]1(CO)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C(=C/c1ccc(O)c(O)c1)c1cccc(CO)c1.

What is the InChIKey of (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?

The InChIKey is KBVSFNWSMWALDK-YZHCXTKSSA-N. The full InChI is InChI=1S/C33H32O14/c34-16-20-2-1-3-21(10-20)22(11-19-5-8-24(37)26(39)13-19)30(42)46-28-15-32(45,31(43)44)14-27(40)33(28,17-35)47-29(41)9-6-18-4-7-23(36)25(38)12-18/h1-13,27-28,34-40,45H,14-17H2,(H,43,44)/b9-6+,22-11+/t27-,28-,32-,33+/m1/s1.

What are the key properties of (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 652.61 g/mol, XLogP of 1.41, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-2-[3-(hydroxymethyl)phenyl]prop-2-enoyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(hydroxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163076306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).