(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate

C9H12O6 — CID 72780163

IUPAC(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(O)C(O)C(O)C1=O
InChIInChI=1S/C9H12O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6,8-9,11,13-14H,3H2,1H3
InChIKeyQNDBYGBRMNCSJX-UHFFFAOYSA-N
MW216.19 g/mol
LogP-1.86
Rot. Bonds2

About (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate

(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate (PubChem CID 72780163) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
PubChem CID72780163
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(O)C(O)C(O)C1=O
InChIInChI=1S/C9H12O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6,8-9,11,13-14H,3H2,1H3
InChIKeyQNDBYGBRMNCSJX-UHFFFAOYSA-N
XLogP-1.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate?
The IUPAC name of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate (CID 72780163) is (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate?
The canonical SMILES for (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate is CC(=O)OCC1=CC(O)C(O)C(O)C1=O.
What is the InChIKey of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate?
The InChIKey is QNDBYGBRMNCSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6,8-9,11,13-14H,3H2,1H3.
What are the key properties of (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate?
(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate has a molecular weight of 216.19 g/mol, XLogP of -1.86, 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-oxocyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 72780163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).