[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate

C17H22O5 — CID 59509731

IUPAC[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
SMILESCC[C@]1(COC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C17H22O5/c1-4-17(12(2)15(10-21-17)22-13(3)18)11-20-16(19)14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15+,17-/m1/s1
InChIKeySKYHDJFHHOLOSD-ISTRZQFTSA-N
MW306.36 g/mol
LogP2.59
Rot. Bonds5

About [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate

[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate (PubChem CID 59509731) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
PubChem CID59509731
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
SMILESCC[C@]1(COC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C17H22O5/c1-4-17(12(2)15(10-21-17)22-13(3)18)11-20-16(19)14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15+,17-/m1/s1
InChIKeySKYHDJFHHOLOSD-ISTRZQFTSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl 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

[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677
(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate
CID 11538790
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
CID 11823358

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate (CID 59509731) is [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate is CC[C@]1(COC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate?
The InChIKey is SKYHDJFHHOLOSD-ISTRZQFTSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-17(12(2)15(10-21-17)22-13(3)18)11-20-16(19)14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15+,17-/m1/s1.
What are the key properties of [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate?
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate has a molecular weight of 306.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59509731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).