[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate

C13H16O6 — CID 10611936

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O6/c1-7-9(14)10(15)11(16)13(18-7)19-12(17)8-5-3-2-4-6-8/h2-7,9-11,13-16H,1H3/t7-,9-,10+,11+,13-/m0/s1
InChIKeyQLJMLBNUXYMSGG-SODMMLJRSA-N
MW268.26 g/mol
LogP-0.33
Rot. Bonds2

About [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate (PubChem CID 10611936) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
PubChem CID10611936
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O6/c1-7-9(14)10(15)11(16)13(18-7)19-12(17)8-5-3-2-4-6-8/h2-7,9-11,13-16H,1H3/t7-,9-,10+,11+,13-/m0/s1
InChIKeyQLJMLBNUXYMSGG-SODMMLJRSA-N
XLogP-0.33
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
CID 10779379
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
CID 10825072
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
CID 23874506
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate
CID 51693364
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate (CID 10611936) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate is C[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate?
The InChIKey is QLJMLBNUXYMSGG-SODMMLJRSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-9(14)10(15)11(16)13(18-7)19-12(17)8-5-3-2-4-6-8/h2-7,9-11,13-16H,1H3/t7-,9-,10+,11+,13-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate has a molecular weight of 268.26 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate is sourced from PubChem (CID 10611936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).