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

C10H16O5 — CID 44631353

IUPAC[(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(O)C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O5/c1-6(11)14-9-3-8(13)4-10(5-9)15-7(2)12/h8-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1
InChIKeyRSGVAVNCTCYOOK-UWVGGRQHSA-N
MW216.23 g/mol
LogP0.39
Rot. Bonds2

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

[(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate (PubChem CID 44631353) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate
PubChem CID44631353
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(O)C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H16O5/c1-6(11)14-9-3-8(13)4-10(5-9)15-7(2)12/h8-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1
InChIKeyRSGVAVNCTCYOOK-UWVGGRQHSA-N
XLogP0.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate?
The IUPAC name of [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate (CID 44631353) is [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] 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-hydroxycyclohexyl] acetate?
The InChIKey is RSGVAVNCTCYOOK-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(11)14-9-3-8(13)4-10(5-9)15-7(2)12/h8-10,13H,3-5H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate?
[(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate has a molecular weight of 216.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-acetyloxy-5-hydroxycyclohexyl] acetate is sourced from PubChem (CID 44631353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).