methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

C34H36O12 — CID 53381003

About methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 53381003) has the molecular formula C34H36O12 and a molecular weight of 636.65 g/mol. Its IUPAC name is methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
• PubChem CID: 53381003
• Molecular Formula: C34H36O12
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.22
• IUPAC Name: methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES: COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OC)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(OC)c(OC)c1)O2
• InChI: InChI=1S/C34H36O12/c1-38-22-12-8-19(16-25(22)41-4)17-27(33(36)43-6)45-28(35)15-11-20-9-14-24(40-3)32-29(20)30(34(37)44-7)31(46-32)21-10-13-23(39-2)26(18-21)42-5/h8-16,18,27,30-31H,17H2,1-7H3/b15-11+/t27-,30+,31-/m1/s1
• InChIKey: ZZTIMBQYUZALKQ-KECNHVSJSA-N
• XLogP: 4.46
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?

The IUPAC name of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate (CID 53381003) is methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate.

What is the SMILES notation for methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?

The canonical SMILES for methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(OC)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(OC)c(OC)c1)O2.

What is the InChIKey of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?

The InChIKey is ZZTIMBQYUZALKQ-KECNHVSJSA-N. The full InChI is InChI=1S/C34H36O12/c1-38-22-12-8-19(16-25(22)41-4)17-27(33(36)43-6)45-28(35)15-11-20-9-14-24(40-3)32-29(20)30(34(37)44-7)31(46-32)21-10-13-23(39-2)26(18-21)42-5/h8-16,18,27,30-31H,17H2,1-7H3/b15-11+/t27-,30+,31-/m1/s1.

What are the key properties of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?

methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 636.65 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 53381003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).