1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid

C25H24O12 — CID 163071039

About 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid

1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 163071039) has the molecular formula C25H24O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 163071039
• Molecular Formula: C25H24O12
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)C=Cc2cccc(O)c2O)(C(=O)O)CC1O
• InChI: InChI=1S/C25H24O12/c26-15-7-4-13(10-17(15)28)5-8-20(31)36-23-18(29)11-25(24(34)35,12-19(23)30)37-21(32)9-6-14-2-1-3-16(27)22(14)33/h1-10,18-19,23,26-30,33H,11-12H2,(H,34,35)
• InChIKey: SITQVDJAXQSXSA-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 211.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid (CID 163071039) is 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid is O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)C=Cc2cccc(O)c2O)(C(=O)O)CC1O.

What is the InChIKey of 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid?

The InChIKey is SITQVDJAXQSXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O12/c26-15-7-4-13(10-17(15)28)5-8-20(31)36-23-18(29)11-25(24(34)35,12-19(23)30)37-21(32)9-6-14-2-1-3-16(27)22(14)33/h1-10,18-19,23,26-30,33H,11-12H2,(H,34,35).

What are the key properties of 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid?

1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 516.46 g/mol, XLogP of 1.03, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 163071039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).