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

C13H16O7 — CID 10779379

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-4-2-3-5-8(7)14/h2-6,9-11,13-17H,1H3/t6-,9-,10+,11+,13-/m0/s1
InChIKeyGIUFUOQDXDKBFN-PGRGYFNBSA-N
MW284.26 g/mol
LogP-0.62
Rot. Bonds2

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

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate (PubChem CID 10779379) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
PubChem CID10779379
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-4-2-3-5-8(7)14/h2-6,9-11,13-17H,1H3/t6-,9-,10+,11+,13-/m0/s1
InChIKeyGIUFUOQDXDKBFN-PGRGYFNBSA-N
XLogP-0.62
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate with MolForge

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Related Compounds

(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
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
CID 10825072
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
CID 162861331
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
CID 10825025
1-O-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] 6-O-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate
CID 71524390
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
CID 22822590
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate (CID 10779379) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate is C[C@@H]1O[C@@H](OC(=O)c2ccccc2O)[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] 2-hydroxybenzoate?
The InChIKey is GIUFUOQDXDKBFN-PGRGYFNBSA-N. The full InChI is InChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-4-2-3-5-8(7)14/h2-6,9-11,13-17H,1H3/t6-,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] 2-hydroxybenzoate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate has a molecular weight of 284.26 g/mol, XLogP of -0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 7 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] 2-hydroxybenzoate is sourced from PubChem (CID 10779379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).