3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

C21H22O8 — CID 162953889

About 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 162953889) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• PubChem CID: 162953889
• Molecular Formula: C21H22O8
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.13
• IUPAC Name: 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• SMILES: COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2CO)cc(OC)c1O
• InChI: InChI=1S/C21H22O8/c1-26-15-8-12(9-16(27-2)19(15)25)20-14(10-22)13-6-11(4-5-18(23)24)7-17(28-3)21(13)29-20/h4-9,14,20,22,25H,10H2,1-3H3,(H,23,24)
• InChIKey: MXADFNHTWMJYES-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 162953889) is 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2CO)cc(OC)c1O.

What is the InChIKey of 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

The InChIKey is MXADFNHTWMJYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-26-15-8-12(9-16(27-2)19(15)25)20-14(10-22)13-6-11(4-5-18(23)24)7-17(28-3)21(13)29-20/h4-9,14,20,22,25H,10H2,1-3H3,(H,23,24).

What are the key properties of 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 402.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 162953889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).