(3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate

C13H16O6 — CID 85205282

IUPAC(3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate
SMILESCC1OC(OC(=O)c2ccccc2)C(O)C(O)C1O
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
InChIKeyQLJMLBNUXYMSGG-UHFFFAOYSA-N
MW268.26 g/mol
LogP-0.33
Rot. Bonds2

About (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate

(3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate (PubChem CID 85205282) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate
PubChem CID85205282
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate
SMILESCC1OC(OC(=O)c2ccccc2)C(O)C(O)C1O
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
InChIKeyQLJMLBNUXYMSGG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate?
The IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate (CID 85205282) is (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate?
The canonical SMILES for (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate is CC1OC(OC(=O)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate?
The InChIKey is QLJMLBNUXYMSGG-UHFFFAOYSA-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.
What are the key properties of (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate?
(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 (3,4,5-trihydroxy-6-methyloxan-2-yl) benzoate is sourced from PubChem (CID 85205282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).