[(1S,3S)-3-acetyloxycyclohexyl] acetate

C10H16O4 — CID 67364650

IUPAC[(1S,3S)-3-acetyloxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h9-10H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyPIAZUOCNDRREHF-UWVGGRQHSA-N
MW200.23 g/mol
LogP1.42
Rot. Bonds2

About [(1S,3S)-3-acetyloxycyclohexyl] acetate

[(1S,3S)-3-acetyloxycyclohexyl] acetate (PubChem CID 67364650) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [(1S,3S)-3-acetyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-3-acetyloxycyclohexyl] acetate
PubChem CID67364650
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[(1S,3S)-3-acetyloxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h9-10H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyPIAZUOCNDRREHF-UWVGGRQHSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-Acetyl-1,5-anhydro-2,3,6-tri-O-ethylglucitol
CID 195312
3-(Acetyloxy)cyclohexyl acetate
CID 245567
1,5-Hexanediol diacetate
CID 10608172
(1R,3R)-1,3-diacetoxy-5-hydroxy-cyclohexane
CID 11183526
Cyclohexane-1,3,5-triyl triacetate
CID 11207626
(1R,3S)-Cyclohexane-1,3-diyl diacetate
CID 14172810
1,5-di-O-acetyl-2,3,4-tri-O-methylfucitol
CID 129800707
[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 134915156
Cyclohexane-1,2,4,5-tetrayl tetraacetate
CID 274512
1,3-Cyclohexanediol, monoacetate, (1S,3R)-
CID 11636845
1,5-di-O-acetyl-2,3,4-tri-O-methylrhamnitol
CID 13821022
[(1R,3R)-3-acetyloxycyclohexyl] acetate
CID 14172811

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-acetyloxycyclohexyl] acetate?
The IUPAC name of [(1S,3S)-3-acetyloxycyclohexyl] acetate (CID 67364650) is [(1S,3S)-3-acetyloxycyclohexyl] acetate.
What is the SMILES notation for [(1S,3S)-3-acetyloxycyclohexyl] acetate?
The canonical SMILES for [(1S,3S)-3-acetyloxycyclohexyl] acetate is CC(=O)O[C@H]1CCC[C@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3S)-3-acetyloxycyclohexyl] acetate?
The InChIKey is PIAZUOCNDRREHF-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)13-9-4-3-5-10(6-9)14-8(2)12/h9-10H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(1S,3S)-3-acetyloxycyclohexyl] acetate?
[(1S,3S)-3-acetyloxycyclohexyl] acetate has a molecular weight of 200.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-acetyloxycyclohexyl] acetate is sourced from PubChem (CID 67364650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).