[(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate

C9H12O6 — CID 10059148

IUPAC[(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](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/t6-,8-,9-/m0/s1
InChIKeyQNDBYGBRMNCSJX-XVYDVKMFSA-N
MW216.19 g/mol
LogP-1.86
Rot. Bonds2

About [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate

[(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate (PubChem CID 10059148) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate
PubChem CID10059148
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name[(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](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/t6-,8-,9-/m0/s1
InChIKeyQNDBYGBRMNCSJX-XVYDVKMFSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate (CID 10059148) is [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O.
What is the InChIKey of [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
The InChIKey is QNDBYGBRMNCSJX-XVYDVKMFSA-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/t6-,8-,9-/m0/s1.
What are the key properties of [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate?
[(3S,4S,5R)-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 [(3S,4S,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 10059148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).