5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate

C19H20O4 — CID 134942484

IUPAC5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate
SMILESCOC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O4/c1-22-18(20)12-17(16-10-6-3-7-11-16)13-19(21)23-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-/m0/s1
InChIKeyDQXPPXFJJBXUGJ-KRWDZBQOSA-N
MW312.37 g/mol
LogP3.47
Rot. Bonds7

About 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate

5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate (PubChem CID 134942484) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate
PubChem CID134942484
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate
SMILESCOC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O4/c1-22-18(20)12-17(16-10-6-3-7-11-16)13-19(21)23-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-/m0/s1
InChIKeyDQXPPXFJJBXUGJ-KRWDZBQOSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate 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 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate (CID 134942484) is 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate is COC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate?
The InChIKey is DQXPPXFJJBXUGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20O4/c1-22-18(20)12-17(16-10-6-3-7-11-16)13-19(21)23-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate?
5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate has a molecular weight of 312.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate is sourced from PubChem (CID 134942484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).