3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

C36H30O21 — CID 73426490

About 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 73426490) has the molecular formula C36H30O21 and a molecular weight of 798.61 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 73426490
• Molecular Formula: C36H30O21
• Molecular Weight: 798.61 g/mol
• Exact Mass: 798.13
• IUPAC Name: 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(C(=O)OC2CC(OC(=O)c3cc(O)c(O)c(O)c3)(C(=O)O)CC(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
• InChI: InChI=1S/C36H30O21/c1-12-2-13(3-17(37)26(12)44)31(48)54-24-10-36(35(52)53,57-34(51)16-8-22(42)29(47)23(43)9-16)11-25(55-32(49)14-4-18(38)27(45)19(39)5-14)30(24)56-33(50)15-6-20(40)28(46)21(41)7-15/h2-9,24-25,30,37-47H,10-11H2,1H3,(H,52,53)
• InChIKey: WNPIQMUYVWNNMV-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 365.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.61
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid (CID 73426490) is 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)OC2CC(OC(=O)c3cc(O)c(O)c(O)c3)(C(=O)O)CC(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.

What is the InChIKey of 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

The InChIKey is WNPIQMUYVWNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O21/c1-12-2-13(3-17(37)26(12)44)31(48)54-24-10-36(35(52)53,57-34(51)16-8-22(42)29(47)23(43)9-16)11-25(55-32(49)14-4-18(38)27(45)19(39)5-14)30(24)56-33(50)15-6-20(40)28(46)21(41)7-15/h2-9,24-25,30,37-47H,10-11H2,1H3,(H,52,53).

What are the key properties of 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid?

3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 798.61 g/mol, XLogP of 2.21, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxy-5-methylbenzoyl)oxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73426490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).