[3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C31H36O16 — CID 73079481

About [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 73079481) has the molecular formula C31H36O16 and a molecular weight of 664.61 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 73079481
• Molecular Formula: C31H36O16
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.20
• IUPAC Name: [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)cc3)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O
• InChI: InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)34)6-11-23(35)43-14-22-26(38)29(41)31(46-22,47-30-28(40)27(39)25(37)21(13-32)45-30)15-44-24(36)10-5-16-2-7-18(33)8-3-16/h2-12,21-22,25-30,32-34,37-41H,13-15H2,1H3
• InChIKey: ZKMBADUFQINEPA-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 251.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 73079481) is [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)cc3)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O.

What is the InChIKey of [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is ZKMBADUFQINEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)34)6-11-23(35)43-14-22-26(38)29(41)31(46-22,47-30-28(40)27(39)25(37)21(13-32)45-30)15-44-24(36)10-5-16-2-7-18(33)8-3-16/h2-12,21-22,25-30,32-34,37-41H,13-15H2,1H3.

What are the key properties of [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 664.61 g/mol, XLogP of -1.45, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 73079481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).