[6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate

C32H40O13 — CID 163041283

About [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate

[6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate (PubChem CID 163041283) has the molecular formula C32H40O13 and a molecular weight of 632.66 g/mol. Its IUPAC name is [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
• PubChem CID: 163041283
• Molecular Formula: C32H40O13
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.25
• IUPAC Name: [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
• SMILES: C=C(CCO)C(=O)OCC1OC(OCC=Cc2cc(OC)c3c(c2)C(CO)C(c2ccc(OC)c(OC)c2)O3)C(O)C(O)C1O
• InChI: InChI=1S/C32H40O13/c1-17(9-10-33)31(38)43-16-25-26(35)27(36)28(37)32(44-25)42-11-5-6-18-12-20-21(15-34)29(45-30(20)24(13-18)41-4)19-7-8-22(39-2)23(14-19)40-3/h5-8,12-14,21,25-29,32-37H,1,9-11,15-16H2,2-4H3
• InChIKey: QYESAODGEFWBQS-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate?

The IUPAC name of [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate (CID 163041283) is [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate.

What is the SMILES notation for [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate?

The canonical SMILES for [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)OCC1OC(OCC=Cc2cc(OC)c3c(c2)C(CO)C(c2ccc(OC)c(OC)c2)O3)C(O)C(O)C1O.

What is the InChIKey of [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate?

The InChIKey is QYESAODGEFWBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O13/c1-17(9-10-33)31(38)43-16-25-26(35)27(36)28(37)32(44-25)42-11-5-6-18-12-20-21(15-34)29(45-30(20)24(13-18)41-4)19-7-8-22(39-2)23(14-19)40-3/h5-8,12-14,21,25-29,32-37H,1,9-11,15-16H2,2-4H3.

What are the key properties of [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate?

[6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 632.66 g/mol, XLogP of 1.24, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 163041283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).