[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate

C12H18O7 — CID 101385511

IUPAC[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@]1(C)OC(C)=O
InChIInChI=1S/C12H18O7/c1-6-10(17-7(2)13)12(5,19-9(4)15)11(16-6)18-8(3)14/h6,10-11H,1-5H3/t6-,10+,11?,12+/m0/s1
InChIKeyCCEWIEXRXOPWJL-UEFCUCLOSA-N
MW274.27 g/mol
LogP0.55
Rot. Bonds3

About [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate

[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate (PubChem CID 101385511) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
PubChem CID101385511
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@]1(C)OC(C)=O
InChIInChI=1S/C12H18O7/c1-6-10(17-7(2)13)12(5,19-9(4)15)11(16-6)18-8(3)14/h6,10-11H,1-5H3/t6-,10+,11?,12+/m0/s1
InChIKeyCCEWIEXRXOPWJL-UEFCUCLOSA-N
XLogP0.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate
CID 101230085
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate
CID 158720221
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
[(2S,3R,4R,6S)-6-fluoro-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 10828122
[(1S,3R,4R,5S)-4,5-dihydroxy-3-methoxy-2,2-dimethylcyclopentyl] acetate
CID 11830916
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
CID 71776368
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate (CID 101385511) is [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate is CC(=O)OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@]1(C)OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate?
The InChIKey is CCEWIEXRXOPWJL-UEFCUCLOSA-N. The full InChI is InChI=1S/C12H18O7/c1-6-10(17-7(2)13)12(5,19-9(4)15)11(16-6)18-8(3)14/h6,10-11H,1-5H3/t6-,10+,11?,12+/m0/s1.
What are the key properties of [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate?
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate is sourced from PubChem (CID 101385511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).