[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate

C20H22O6 — CID 92529627

IUPAC[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
SMILESCCO[C@H](OC(=O)c1ccccc1)[C@@H](OCC)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O6/c1-3-23-19(25-17(21)15-11-7-5-8-12-15)20(24-4-2)26-18(22)16-13-9-6-10-14-16/h5-14,19-20H,3-4H2,1-2H3/t19-,20+
InChIKeyNCZHAMBHWVRCFN-BGYRXZFFSA-N
MW358.39 g/mol
LogP3.43
Rot. Bonds9

About [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate

[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate (PubChem CID 92529627) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
PubChem CID92529627
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
SMILESCCO[C@H](OC(=O)c1ccccc1)[C@@H](OCC)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O6/c1-3-23-19(25-17(21)15-11-7-5-8-12-15)20(24-4-2)26-18(22)16-13-9-6-10-14-16/h5-14,19-20H,3-4H2,1-2H3/t19-,20+
InChIKeyNCZHAMBHWVRCFN-BGYRXZFFSA-N
XLogP3.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
1-aminopropyl benzoate;copper
CID 70588917
(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate
CID 164884937
(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate
CID 42638322
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
1,2-dihydroxybutyl benzoate
CID 140652937
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
[2-ethoxy-2-oxo-1-(propylamino)ethyl] benzoate
CID 175115899
ethane-1,2-diol;ethoxyethane;propan-2-yl benzoate
CID 67501931
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate?
The IUPAC name of [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate (CID 92529627) is [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate?
The canonical SMILES for [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate is CCO[C@H](OC(=O)c1ccccc1)[C@@H](OCC)OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate?
The InChIKey is NCZHAMBHWVRCFN-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H22O6/c1-3-23-19(25-17(21)15-11-7-5-8-12-15)20(24-4-2)26-18(22)16-13-9-6-10-14-16/h5-14,19-20H,3-4H2,1-2H3/t19-,20+.
What are the key properties of [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate?
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate has a molecular weight of 358.39 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate is sourced from PubChem (CID 92529627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).