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

C12H16O6 — CID 11425369

IUPAC[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyZUGHGXKLPQIFSR-SRVKXCTJSA-N
MW256.25 g/mol
LogP0.74
Rot. Bonds3

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

[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate (PubChem CID 11425369) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
PubChem CID11425369
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyZUGHGXKLPQIFSR-SRVKXCTJSA-N
XLogP0.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tri-O-acetyl-D-glucal
CID 688303
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Boronolide
CID 10474298
Hyptolide
CID 11485463
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
Asperlin
CID 9859172
Pectinolide A
CID 10041041
[2-(3-Methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 35319
3,4,6-Tri-O-acetylglucal
CID 102891
Anamarine
CID 5477554
10-Epi-Olguine
CID 6442294
Antibiotic U 13933
CID 72201058

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate (CID 11425369) is [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@H](OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate?
The InChIKey is ZUGHGXKLPQIFSR-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m0/s1.
What are the key properties of [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate?
[(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate has a molecular weight of 256.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11425369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).