[(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate

C9H12O5 — CID 134845958

IUPAC[(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12O5/c1-4-3-6(11)9(14-5(2)10)8(13)7(4)12/h3,7-9,12-13H,1-2H3/t7-,8-,9-/m1/s1
InChIKeyIWQNPVMPGVLNPN-IWSPIJDZSA-N
MW200.19 g/mol
LogP-0.83
Rot. Bonds1

About [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate

[(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 134845958) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID134845958
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C=C(C)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12O5/c1-4-3-6(11)9(14-5(2)10)8(13)7(4)12/h3,7-9,12-13H,1-2H3/t7-,8-,9-/m1/s1
InChIKeyIWQNPVMPGVLNPN-IWSPIJDZSA-N
XLogP-0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Epoformin
CID 171120
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 5-hydroxy-3-methyl-, (1R,5S,6R)-
CID 155055
(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10057579
[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate
CID 134154781
(4,5,6-Trihydroxy-3-oxocyclohexen-1-yl)methyl acetate
CID 73408140
Penicyclone D
CID 127038026
Penicyclone E
CID 127038027
[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
CID 134157132
Tricholomenyn B
CID 10088003
4,5,6-Trihydroxy-3-methylcyclohex-2-en-1-one
CID 76029264
(1R,5S,6R)-5-hydroxy-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11469873
(1R,5R,6R)-5-hydroxy-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 15545799

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate (CID 134845958) is [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is IWQNPVMPGVLNPN-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-3-6(11)9(14-5(2)10)8(13)7(4)12/h3,7-9,12-13H,1-2H3/t7-,8-,9-/m1/s1.
What are the key properties of [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate?
[(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 200.19 g/mol, XLogP of -0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 134845958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).