[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate

C16H22O4 — CID 160965809

IUPAC[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
SMILESCC[C@H]1OC(OC(=O)c2ccccc2)[C@](C)(CO)[C@@H]1C
InChIInChI=1S/C16H22O4/c1-4-13-11(2)16(3,10-17)15(19-13)20-14(18)12-8-6-5-7-9-12/h5-9,11,13,15,17H,4,10H2,1-3H3/t11-,13-,15?,16-/m1/s1
InChIKeyKECULGUHKDKKDV-ADTLRWFYSA-N
MW278.35 g/mol
LogP2.61
Rot. Bonds4

About [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate

[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate (PubChem CID 160965809) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
PubChem CID160965809
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
SMILESCC[C@H]1OC(OC(=O)c2ccccc2)[C@](C)(CO)[C@@H]1C
InChIInChI=1S/C16H22O4/c1-4-13-11(2)16(3,10-17)15(19-13)20-14(18)12-8-6-5-7-9-12/h5-9,11,13,15,17H,4,10H2,1-3H3/t11-,13-,15?,16-/m1/s1
InChIKeyKECULGUHKDKKDV-ADTLRWFYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] 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

[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
CID 126629638
[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
CID 58341408
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate
CID 134348979
[(2R,3R,5R)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate
CID 126723579
[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate
CID 126628273
[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 141094004
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate?
The IUPAC name of [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate (CID 160965809) is [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate?
The canonical SMILES for [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate is CC[C@H]1OC(OC(=O)c2ccccc2)[C@](C)(CO)[C@@H]1C.
What is the InChIKey of [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate?
The InChIKey is KECULGUHKDKKDV-ADTLRWFYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-13-11(2)16(3,10-17)15(19-13)20-14(18)12-8-6-5-7-9-12/h5-9,11,13,15,17H,4,10H2,1-3H3/t11-,13-,15?,16-/m1/s1.
What are the key properties of [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate?
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate is sourced from PubChem (CID 160965809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).