methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

C31H28O10 — CID 24962247

About methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 24962247) has the molecular formula C31H28O10 and a molecular weight of 560.56 g/mol. Its IUPAC name is methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• PubChem CID: 24962247
• Molecular Formula: C31H28O10
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.17
• IUPAC Name: methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES: COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(=O)/C=C/c3ccc(O)cc3)c(OC)c1)O2
• InChI: InChI=1S/C31H28O10/c1-36-24-17-20(9-12-23(24)40-27(34)14-7-18-5-10-21(32)11-6-18)29-28(31(35)39-4)22-15-19(8-13-26(33)38-3)16-25(37-2)30(22)41-29/h5-17,28-29,32H,1-4H3/b13-8+,14-7+/t28-,29+/m1/s1
• InChIKey: HDDGGNSECKBLAP-NNNPDXQOSA-N
• XLogP: 4.60
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The IUPAC name of methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate (CID 24962247) is methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate.

What is the SMILES notation for methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The canonical SMILES for methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(OC(=O)/C=C/c3ccc(O)cc3)c(OC)c1)O2.

What is the InChIKey of methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

The InChIKey is HDDGGNSECKBLAP-NNNPDXQOSA-N. The full InChI is InChI=1S/C31H28O10/c1-36-24-17-20(9-12-23(24)40-27(34)14-7-18-5-10-21(32)11-6-18)29-28(31(35)39-4)22-15-19(8-13-26(33)38-3)16-25(37-2)30(22)41-29/h5-17,28-29,32H,1-4H3/b13-8+,14-7+/t28-,29+/m1/s1.

What are the key properties of methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate?

methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 560.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 24962247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).