[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate

C14H20O8 — CID 12026265

IUPAC[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C14H20O8/c1-7(15)19-11-5-13(21-9(3)17)14(22-10(4)18)6-12(11)20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-
InChIKeyMCRKABDCFOWPHD-LVEBTZEWSA-N
MW316.31 g/mol
LogP0.51
Rot. Bonds4

About [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate

[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate (PubChem CID 12026265) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
PubChem CID12026265
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C14H20O8/c1-7(15)19-11-5-13(21-9(3)17)14(22-10(4)18)6-12(11)20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-
InChIKeyMCRKABDCFOWPHD-LVEBTZEWSA-N
XLogP0.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(2-methoxycyclobutyl) acetate
CID 68941344
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 10261524

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate?
The IUPAC name of [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate (CID 12026265) is [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate?
The canonical SMILES for [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate?
The InChIKey is MCRKABDCFOWPHD-LVEBTZEWSA-N. The full InChI is InChI=1S/C14H20O8/c1-7(15)19-11-5-13(21-9(3)17)14(22-10(4)18)6-12(11)20-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-.
What are the key properties of [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate?
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate has a molecular weight of 316.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate is sourced from PubChem (CID 12026265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).