[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate

C9H12O6 — CID 134157132

IUPAC[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O6/c1-4(11)15-9-7(13)5(3-10)2-6(12)8(9)14/h2,6,8-10,12,14H,3H2,1H3/t6-,8-,9-/m0/s1
InChIKeyGQUQTPWKSHGELZ-XVYDVKMFSA-N
MW216.19 g/mol
LogP-1.86
Rot. Bonds2

About [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate

[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 134157132) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID134157132
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O6/c1-4(11)15-9-7(13)5(3-10)2-6(12)8(9)14/h2,6,8-10,12,14H,3H2,1H3/t6-,8-,9-/m0/s1
InChIKeyGQUQTPWKSHGELZ-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 [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate (CID 134157132) is [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is GQUQTPWKSHGELZ-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H12O6/c1-4(11)15-9-7(13)5(3-10)2-6(12)8(9)14/h2,6,8-10,12,14H,3H2,1H3/t6-,8-,9-/m0/s1.
What are the key properties of [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate?
[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 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 [(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 134157132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).