[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C21H22O5 — CID 147386319

IUPAC[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OCC[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O5/c1-14-3-7-16(8-4-14)20(22)25-13-19-18(11-12-24-19)26-21(23)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3/t18-,19?/m0/s1
InChIKeyDLYXWNOJDFHJGV-OYKVQYDMSA-N
MW354.40 g/mol
LogP3.47
Rot. Bonds5

About [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 147386319) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID147386319
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OCC[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O5/c1-14-3-7-16(8-4-14)20(22)25-13-19-18(11-12-24-19)26-21(23)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3/t18-,19?/m0/s1
InChIKeyDLYXWNOJDFHJGV-OYKVQYDMSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5R)-5-chloro-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22856734
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 147386319) is [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2OCC[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is DLYXWNOJDFHJGV-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-3-7-16(8-4-14)20(22)25-13-19-18(11-12-24-19)26-21(23)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3/t18-,19?/m0/s1.
What are the key properties of [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 354.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 147386319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).