2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate

C15H18O5 — CID 11161750

IUPAC2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1O[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O5/c1-2-3-9-18-14(16)12-13(20-12)15(17)19-10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyJNUHAMZOPBWHAD-OLZOCXBDSA-N
MW278.30 g/mol
LogP1.84
Rot. Bonds7

About 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate

2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate (PubChem CID 11161750) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
PubChem CID11161750
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1O[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O5/c1-2-3-9-18-14(16)12-13(20-12)15(17)19-10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyJNUHAMZOPBWHAD-OLZOCXBDSA-N
XLogP1.84
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate 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

butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
benzyl acetate;butyl acetate
CID 158391193
benzyl propanoate;butyl propanoate
CID 19966788
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
4-O-benzyl 1-O-octyl butanedioate
CID 528266
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
CID 54155687
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzyl acetate;dodecane
CID 138609592
acetic acid;butoxymethylbenzene
CID 139463153
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate (CID 11161750) is 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate is CCCCOC(=O)[C@@H]1O[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate?
The InChIKey is JNUHAMZOPBWHAD-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18O5/c1-2-3-9-18-14(16)12-13(20-12)15(17)19-10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate?
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 11161750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).