[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate

C10H14O5 — CID 135026428

IUPAC[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C=C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-6(11)14-8-3-4-9(13)10(5-8)15-7(2)12/h3-4,8-10,13H,5H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeyDIFVWRAMCHPRRX-GUBZILKMSA-N
MW214.22 g/mol
LogP0.17
Rot. Bonds2

About [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate

[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate (PubChem CID 135026428) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
PubChem CID135026428
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C=C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-6(11)14-8-3-4-9(13)10(5-8)15-7(2)12/h3-4,8-10,13H,5H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeyDIFVWRAMCHPRRX-GUBZILKMSA-N
XLogP0.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate (CID 135026428) is [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)C=C[C@@H]1O.
What is the InChIKey of [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is DIFVWRAMCHPRRX-GUBZILKMSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)14-8-3-4-9(13)10(5-8)15-7(2)12/h3-4,8-10,13H,5H2,1-2H3/t8-,9-,10-/m0/s1.
What are the key properties of [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
[(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S)-5-acetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 135026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).