[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate

C35H32O11 — CID 46938439

About [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate

[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate (PubChem CID 46938439) has the molecular formula C35H32O11 and a molecular weight of 628.63 g/mol. Its IUPAC name is [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate
• PubChem CID: 46938439
• Molecular Formula: C35H32O11
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.19
• IUPAC Name: [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate
• SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/COC(=O)c4ccc(O)cc4)cc3[C@@H]2COC(=O)c2ccc(O)cc2)cc(OC)c1O
• InChI: InChI=1S/C35H32O11/c1-41-28-17-23(18-29(42-2)31(28)38)32-27(19-45-35(40)22-8-12-25(37)13-9-22)26-15-20(16-30(43-3)33(26)46-32)5-4-14-44-34(39)21-6-10-24(36)11-7-21/h4-13,15-18,27,32,36-38H,14,19H2,1-3H3/b5-4+/t27-,32+/m0/s1
• InChIKey: KXDQNTKVSVQRSV-FDMZCADJSA-N
• XLogP: 5.77
• TPSA: 150.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate?

The IUPAC name of [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate (CID 46938439) is [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate.

What is the SMILES notation for [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate?

The canonical SMILES for [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate is COc1cc([C@H]2Oc3c(OC)cc(/C=C/COC(=O)c4ccc(O)cc4)cc3[C@@H]2COC(=O)c2ccc(O)cc2)cc(OC)c1O.

What is the InChIKey of [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate?

The InChIKey is KXDQNTKVSVQRSV-FDMZCADJSA-N. The full InChI is InChI=1S/C35H32O11/c1-41-28-17-23(18-29(42-2)31(28)38)32-27(19-45-35(40)22-8-12-25(37)13-9-22)26-15-20(16-30(43-3)33(26)46-32)5-4-14-44-34(39)21-6-10-24(36)11-7-21/h4-13,15-18,27,32,36-38H,14,19H2,1-3H3/b5-4+/t27-,32+/m0/s1.

What are the key properties of [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate?

[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate has a molecular weight of 628.63 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate is sourced from PubChem (CID 46938439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).