methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate

C26H26O7 — CID 135029014

IUPACmethyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(OC)cc2c1[C@H](c1cc(OC)cc(OC)c1)[C@@H](c1ccc(OC)cc1)O2
InChIInChI=1S/C26H26O7/c1-28-17-8-6-15(7-9-17)25-23(16-10-18(29-2)12-19(11-16)30-3)24-21(26(27)32-5)13-20(31-4)14-22(24)33-25/h6-14,23,25H,1-5H3/t23-,25+/m0/s1
InChIKeyJIOIKNQIAVJTGT-UKILVPOCSA-N
MW450.49 g/mol
LogP4.77
Rot. Bonds7

About methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate

methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate (PubChem CID 135029014) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate
PubChem CID135029014
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Namemethyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1cc(OC)cc2c1[C@H](c1cc(OC)cc(OC)c1)[C@@H](c1ccc(OC)cc1)O2
InChIInChI=1S/C26H26O7/c1-28-17-8-6-15(7-9-17)25-23(16-10-18(29-2)12-19(11-16)30-3)24-21(26(27)32-5)13-20(31-4)14-22(24)33-25/h6-14,23,25H,1-5H3/t23-,25+/m0/s1
InChIKeyJIOIKNQIAVJTGT-UKILVPOCSA-N
XLogP4.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate with MolForge

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Related Compounds

[4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate
CID 53307292
[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate
CID 10372994
(2R,3S,4R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 14080194
methyl 6-(4-methoxyphenoxy)-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylate
CID 143566206
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
methyl (3S,3aS,4R,9bS)-7-methoxy-4-(4-methoxyphenyl)-2-oxo-3,3a,4,9b-tetrahydrofuro[3,2-c]chromene-3-carboxylate
CID 102289558
(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 59611718
methyl 2-methoxy-5-(4-methoxyphenyl)furan-3-carboxylate
CID 10038329
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 2-amino-5-methoxybenzoate
CID 13052275

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate (CID 135029014) is methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate is COC(=O)c1cc(OC)cc2c1[C@H](c1cc(OC)cc(OC)c1)[C@@H](c1ccc(OC)cc1)O2.
What is the InChIKey of methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
The InChIKey is JIOIKNQIAVJTGT-UKILVPOCSA-N. The full InChI is InChI=1S/C26H26O7/c1-28-17-8-6-15(7-9-17)25-23(16-10-18(29-2)12-19(11-16)30-3)24-21(26(27)32-5)13-20(31-4)14-22(24)33-25/h6-14,23,25H,1-5H3/t23-,25+/m0/s1.
What are the key properties of methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-4-carboxylate is sourced from PubChem (CID 135029014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).