methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C23H26O8 — CID 177376424

IUPACmethyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CCc1ccc(OC)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C23H26O8/c1-26-15-9-7-14(12-17(15)28-3)21-20(23(25)30-5)19-13(8-11-18(24)29-4)6-10-16(27-2)22(19)31-21/h6-7,9-10,12,20-21H,8,11H2,1-5H3/t20-,21+/m0/s1
InChIKeyILAXSBTUBPYYSI-LEWJYISDSA-N
MW430.45 g/mol
LogP3.21
Rot. Bonds8

About methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 177376424) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID177376424
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Namemethyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CCc1ccc(OC)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C23H26O8/c1-26-15-9-7-14(12-17(15)28-3)21-20(23(25)30-5)19-13(8-11-18(24)29-4)6-10-16(27-2)22(19)31-21/h6-7,9-10,12,20-21H,8,11H2,1-5H3/t20-,21+/m0/s1
InChIKeyILAXSBTUBPYYSI-LEWJYISDSA-N
XLogP3.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 177376424) is methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)CCc1ccc(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)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is ILAXSBTUBPYYSI-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26O8/c1-26-15-9-7-14(12-17(15)28-3)21-20(23(25)30-5)19-13(8-11-18(24)29-4)6-10-16(27-2)22(19)31-21/h6-7,9-10,12,20-21H,8,11H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-4-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 177376424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).