[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate

C13H14O4 — CID 7815401

IUPAC[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@H]2CCOC2=O)c1C
InChIInChI=1S/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyBXVWBGCIRKTSFS-NSHDSACASA-N
MW234.25 g/mol
LogP1.78
Rot. Bonds2

About [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate

[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate (PubChem CID 7815401) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
PubChem CID7815401
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@H]2CCOC2=O)c1C
InChIInChI=1S/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyBXVWBGCIRKTSFS-NSHDSACASA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800
(2-oxooxolan-3-yl) 2-(4-methylbenzoyl)benzoate
CID 23961947
methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate
CID 154517464
(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate
CID 60768740
[(3S)-2-oxooxolan-3-yl] 5-methylthiophene-2-carboxylate
CID 2372192
[(3S)-2-oxooxolan-3-yl] 4-methoxynaphthalene-1-carboxylate
CID 8595816
(2-oxooxolan-3-yl) 2,3,4-trimethoxybenzoate
CID 23847503
[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502939
[10-(2,3-dimethylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,3-dimethylbenzoate
CID 166987609
(2-oxooxolan-3-yl) 5-chloro-2-hydroxybenzoate
CID 23824523
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 2380151
[(3S)-2-oxooxolan-3-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832685

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate (CID 7815401) is [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)O[C@H]2CCOC2=O)c1C.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate?
The InChIKey is BXVWBGCIRKTSFS-NSHDSACASA-N. The full InChI is InChI=1S/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate?
[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate has a molecular weight of 234.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate is sourced from PubChem (CID 7815401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).