[(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate

C10H14O5 — CID 11264354

IUPAC[(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C10H14O5/c1-6(11)14-9-3-8(13)4-10(5-9)15-7(2)12/h9-10H,3-5H2,1-2H3/t9-,10-/m1/s1
InChIKeyAHAJXZOWFPFPDI-NXEZZACHSA-N
MW214.22 g/mol
LogP0.60
Rot. Bonds2

About [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate

[(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate (PubChem CID 11264354) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate
PubChem CID11264354
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C10H14O5/c1-6(11)14-9-3-8(13)4-10(5-9)15-7(2)12/h9-10H,3-5H2,1-2H3/t9-,10-/m1/s1
InChIKeyAHAJXZOWFPFPDI-NXEZZACHSA-N
XLogP0.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Oxocyclohexyl acetate
CID 13792428
Hexanoic acid, 5-methoxy-3-oxo-, methyl ester
CID 11480742
3,5-Dimethoxycyclohexan-1-one
CID 547254
beta-Acetoxy-delta-methylvalerolactone
CID 18736910
Ethyl 5-ethoxy-3-oxohexanoate
CID 134989540
Cyclohexanone, 3,5-dimethoxy-, cis-
CID 22213713
Cyclohexanone, 3,5-dimethoxy-, trans-
CID 22213714
[(1R,3R)-3-acetyloxy-5-oxocyclohexyl] acetate
CID 23245527
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 10946087
Butyl 3,5-diacetyloxyhexanoate
CID 57002948
Ethyl 5-methoxy-3-oxohexanoate
CID 58193892
[(4R)-2-methyl-6-oxooxan-4-yl] acetate
CID 59886597

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate?
The IUPAC name of [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate (CID 11264354) is [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate is CC(=O)O[C@@H]1CC(=O)C[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate?
The InChIKey is AHAJXZOWFPFPDI-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)14-9-3-8(13)4-10(5-9)15-7(2)12/h9-10H,3-5H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate?
[(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-acetyloxy-5-oxocyclohexyl] acetate is sourced from PubChem (CID 11264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).