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

C13H16O5 — CID 170219507

IUPAC[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(COC(=O)c2ccccc2)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16O5/c1-13(11(15)10(14)7-18-13)8-17-12(16)9-5-3-2-4-6-9/h2-6,10-11,14-15H,7-8H2,1H3/t10-,11-,13+/m0/s1
InChIKeyTVIWTVOQPKZJNM-GMXVVIOVSA-N
MW252.27 g/mol
LogP0.35
Rot. Bonds3

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

[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate (PubChem CID 170219507) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
PubChem CID170219507
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(COC(=O)c2ccccc2)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16O5/c1-13(11(15)10(14)7-18-13)8-17-12(16)9-5-3-2-4-6-9/h2-6,10-11,14-15H,7-8H2,1H3/t10-,11-,13+/m0/s1
InChIKeyTVIWTVOQPKZJNM-GMXVVIOVSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(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
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
CID 85146060
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate (CID 170219507) is [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate is C[C@]1(COC(=O)c2ccccc2)OC[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate?
The InChIKey is TVIWTVOQPKZJNM-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(11(15)10(14)7-18-13)8-17-12(16)9-5-3-2-4-6-9/h2-6,10-11,14-15H,7-8H2,1H3/t10-,11-,13+/m0/s1.
What are the key properties of [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate?
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 170219507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).