[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate

C14H18O6 — CID 91564129

IUPAC[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)cc1
InChIInChI=1S/C14H18O6/c1-8-3-5-9(6-4-8)12(17)20-13-14(2,18)11(16)10(7-15)19-13/h3-6,10-11,13,15-16,18H,7H2,1-2H3/t10-,11-,13-,14-/m1/s1
InChIKeyXYADQNJHGKVGJP-HBJVGIJOSA-N
MW282.29 g/mol
LogP-0.02
Rot. Bonds3

About [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate (PubChem CID 91564129) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate
PubChem CID91564129
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)cc1
InChIInChI=1S/C14H18O6/c1-8-3-5-9(6-4-8)12(17)20-13-14(2,18)11(16)10(7-15)19-13/h3-6,10-11,13,15-16,18H,7H2,1-2H3/t10-,11-,13-,14-/m1/s1
InChIKeyXYADQNJHGKVGJP-HBJVGIJOSA-N
XLogP-0.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
[3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methoxybenzoate
CID 134522291
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
CID 140763234
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 141094004
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 123806904
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
(2S,3R,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol;(3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol;[(2S,3S,4R)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 160683027
(2S,3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 59796320

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate (CID 91564129) is [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate?
The InChIKey is XYADQNJHGKVGJP-HBJVGIJOSA-N. The full InChI is InChI=1S/C14H18O6/c1-8-3-5-9(6-4-8)12(17)20-13-14(2,18)11(16)10(7-15)19-13/h3-6,10-11,13,15-16,18H,7H2,1-2H3/t10-,11-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate?
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate has a molecular weight of 282.29 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 91564129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).