[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate

C13H16O5 — CID 169437438

IUPAC[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OC(O)C[C@@H]2O)cc1
InChIInChI=1S/C13H16O5/c1-8-2-4-9(5-3-8)13(16)17-7-11-10(14)6-12(15)18-11/h2-5,10-12,14-15H,6-7H2,1H3/t10-,11+,12?/m0/s1
InChIKeyBFMLFVTWRPFYHJ-WIKAKEFZSA-N
MW252.27 g/mol
LogP0.62
Rot. Bonds3

About [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 169437438) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID169437438
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OC(O)C[C@@H]2O)cc1
InChIInChI=1S/C13H16O5/c1-8-2-4-9(5-3-8)13(16)17-7-11-10(14)6-12(15)18-11/h2-5,10-12,14-15H,6-7H2,1H3/t10-,11+,12?/m0/s1
InChIKeyBFMLFVTWRPFYHJ-WIKAKEFZSA-N
XLogP0.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(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
(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2R,3R,4R)-3-fluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171125171

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate (CID 169437438) is [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2OC(O)C[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is BFMLFVTWRPFYHJ-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-2-4-9(5-3-8)13(16)17-7-11-10(14)6-12(15)18-11/h2-5,10-12,14-15H,6-7H2,1H3/t10-,11+,12?/m0/s1.
What are the key properties of [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 252.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 169437438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).