2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid

C31H28O14 — CID 162947232

About 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid

2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid (PubChem CID 162947232) has the molecular formula C31H28O14 and a molecular weight of 624.55 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid
• PubChem CID: 162947232
• Molecular Formula: C31H28O14
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.15
• IUPAC Name: 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2ccccc2C(=O)O)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1O
• InChI: InChI=1S/C31H28O14/c32-19-9-5-16(13-21(19)34)7-11-25(36)42-15-24-27(38)29(45-26(37)12-8-17-6-10-20(33)22(35)14-17)28(39)31(44-24)43-23-4-2-1-3-18(23)30(40)41/h1-14,24,27-29,31-35,38-39H,15H2,(H,40,41)
• InChIKey: WJJYKDWCZDMVAB-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid?

The IUPAC name of 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid (CID 162947232) is 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid.

What is the SMILES notation for 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid?

The canonical SMILES for 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid is O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2ccccc2C(=O)O)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1O.

What is the InChIKey of 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid?

The InChIKey is WJJYKDWCZDMVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O14/c32-19-9-5-16(13-21(19)34)7-11-25(36)42-15-24-27(38)29(45-26(37)12-8-17-6-10-20(33)22(35)14-17)28(39)31(44-24)43-23-4-2-1-3-18(23)30(40)41/h1-14,24,27-29,31-35,38-39H,15H2,(H,40,41).

What are the key properties of 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid?

2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid has a molecular weight of 624.55 g/mol, XLogP of 1.91, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 162947232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).