3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid

C27H22O12 — CID 101135721

About 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid

3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid (PubChem CID 101135721) has the molecular formula C27H22O12 and a molecular weight of 538.46 g/mol. Its IUPAC name is 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid
• PubChem CID: 101135721
• Molecular Formula: C27H22O12
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.11
• IUPAC Name: 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid
• SMILES: O=C(OC(Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2C(C(=O)O)C1c1ccc(O)c(O)c1
• InChI: InChI=1S/C27H22O12/c28-15-4-1-11(7-18(15)31)8-20(25(34)35)39-27(38)14-9-12-3-6-17(30)24(33)22(12)23(26(36)37)21(14)13-2-5-16(29)19(32)10-13/h1-7,9-10,20-21,23,28-33H,8H2,(H,34,35)(H,36,37)
• InChIKey: BGFDEFHJYZEPJH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 222.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid?

The IUPAC name of 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid (CID 101135721) is 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid.

What is the SMILES notation for 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid?

The canonical SMILES for 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid is O=C(OC(Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2C(C(=O)O)C1c1ccc(O)c(O)c1.

What is the InChIKey of 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid?

The InChIKey is BGFDEFHJYZEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O12/c28-15-4-1-11(7-18(15)31)8-20(25(34)35)39-27(38)14-9-12-3-6-17(30)24(33)22(12)23(26(36)37)21(14)13-2-5-16(29)19(32)10-13/h1-7,9-10,20-21,23,28-33H,8H2,(H,34,35)(H,36,37).

What are the key properties of 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid?

3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid has a molecular weight of 538.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 101135721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).