methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate

C40H40O10 — CID 158814227

IUPACmethyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCCC(=O)c1cc(C(=O)OC)cc2c1O[C@@H](CO)[C@@H]2c1ccccc1.CCC(=O)c1cc(C(=O)OC)cc2c1O[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/2C20H20O5/c2*1-3-16(22)14-9-13(20(23)24-2)10-15-18(12-7-5-4-6-8-12)17(11-21)25-19(14)15/h2*4-10,17-18,21H,3,11H2,1-2H3/t2*17-,18+/m10/s1
InChIKeyIVBJRFWIEXVWMJ-QVUSPSOHSA-N
MW680.75 g/mol
LogP5.90
Rot. Bonds10

About methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate

methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 158814227) has the molecular formula C40H40O10 and a molecular weight of 680.75 g/mol. Its IUPAC name is methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID158814227
Molecular FormulaC40H40O10
Molecular Weight680.75 g/mol
Exact Mass680.26
IUPAC Namemethyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCCC(=O)c1cc(C(=O)OC)cc2c1O[C@@H](CO)[C@@H]2c1ccccc1.CCC(=O)c1cc(C(=O)OC)cc2c1O[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/2C20H20O5/c2*1-3-16(22)14-9-13(20(23)24-2)10-15-18(12-7-5-4-6-8-12)17(11-21)25-19(14)15/h2*4-10,17-18,21H,3,11H2,1-2H3/t2*17-,18+/m10/s1
InChIKeyIVBJRFWIEXVWMJ-QVUSPSOHSA-N
XLogP5.90
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-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 (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate (CID 158814227) is methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate is CCC(=O)c1cc(C(=O)OC)cc2c1O[C@@H](CO)[C@@H]2c1ccccc1.CCC(=O)c1cc(C(=O)OC)cc2c1O[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is IVBJRFWIEXVWMJ-QVUSPSOHSA-N. The full InChI is InChI=1S/2C20H20O5/c2*1-3-16(22)14-9-13(20(23)24-2)10-15-18(12-7-5-4-6-8-12)17(11-21)25-19(14)15/h2*4-10,17-18,21H,3,11H2,1-2H3/t2*17-,18+/m10/s1.
What are the key properties of methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 680.75 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate;methyl (2S,3S)-2-(hydroxymethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 158814227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).