2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C31H26O15 — CID 25030815

About 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 25030815) has the molecular formula C31H26O15 and a molecular weight of 638.53 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 25030815
• Molecular Formula: C31H26O15
• Molecular Weight: 638.53 g/mol
• Exact Mass: 638.13
• IUPAC Name: 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: CC(=O)Oc1ccccc1C(=O)O.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C22H18O11.C9H8O4/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1-6,18,21,23-30H,7H2;2-5H,1H3,(H,11,12)/t18-,21-;/m1./s1
• InChIKey: QRSCEXBPXTXAFW-IUFJOMBNSA-N
• XLogP: 3.54
• TPSA: 260.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 25030815) is 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is CC(=O)Oc1ccccc1C(=O)O.O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is QRSCEXBPXTXAFW-IUFJOMBNSA-N. The full InChI is InChI=1S/C22H18O11.C9H8O4/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1-6,18,21,23-30H,7H2;2-5H,1H3,(H,11,12)/t18-,21-;/m1./s1.

What are the key properties of 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 638.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxybenzoic acid;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 25030815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).