(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

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Related Compounds

(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361
(5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)methyl acetate
CID 121223272
(4R,5R,6S)-4,5,6-trihydroxy-2-(113C)methyl(1,3-13C2)cyclohex-2-en-1-one
CID 10678545
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate
CID 101419250
(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 51537164
[4-(acetyloxymethyl)-6-methoxy-1-oxo-8aH-quinolin-1-ium-3-yl]methyl acetate
CID 6334054
benzyl acetate
CID 8785
[5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 3-hydroxybenzoate
CID 163071099
(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate
CID 143310488
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193

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).