3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C30H32O9 — CID 162883416

About 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162883416) has the molecular formula C30H32O9 and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162883416
• Molecular Formula: C30H32O9
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCCCc2cc(OC)c3c(c2)C(CO)C(c2ccc(O)c(OC)c2)O3)ccc1O
• InChI: InChI=1S/C30H32O9/c1-35-25-14-18(6-9-23(25)32)7-11-28(34)38-12-4-5-19-13-21-22(17-31)29(39-30(21)27(15-19)37-3)20-8-10-24(33)26(16-20)36-2/h6-11,13-16,22,29,31-33H,4-5,12,17H2,1-3H3
• InChIKey: KOBORJOWBMUJED-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162883416) is 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCCc2cc(OC)c3c(c2)C(CO)C(c2ccc(O)c(OC)c2)O3)ccc1O.

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

The InChIKey is KOBORJOWBMUJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O9/c1-35-25-14-18(6-9-23(25)32)7-11-28(34)38-12-4-5-19-13-21-22(17-31)29(39-30(21)27(15-19)37-3)20-8-10-24(33)26(16-20)36-2/h6-11,13-16,22,29,31-33H,4-5,12,17H2,1-3H3.

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

3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 536.58 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162883416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).