[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate

C12H20O6 — CID 118473583

IUPAC[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](C)C(C)C(OC(C)=O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-6-7(2)17-10(5-16-8(3)13)11(15)12(6)18-9(4)14/h6-7,10-12,15H,5H2,1-4H3/t6?,7-,10?,11+,12?/m1/s1
InChIKeyADGOCYOAHFLYCL-LODMSLGWSA-N
MW260.29 g/mol
LogP0.27
Rot. Bonds3

About [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate

[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate (PubChem CID 118473583) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
PubChem CID118473583
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](C)C(C)C(OC(C)=O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-6-7(2)17-10(5-16-8(3)13)11(15)12(6)18-9(4)14/h6-7,10-12,15H,5H2,1-4H3/t6?,7-,10?,11+,12?/m1/s1
InChIKeyADGOCYOAHFLYCL-LODMSLGWSA-N
XLogP0.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
CID 59701764
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,5S,6R)-5-acetyloxy-6-[(3S,5S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 121421604
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate (CID 118473583) is [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](C)C(C)C(OC(C)=O)[C@H]1O.
What is the InChIKey of [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate?
The InChIKey is ADGOCYOAHFLYCL-LODMSLGWSA-N. The full InChI is InChI=1S/C12H20O6/c1-6-7(2)17-10(5-16-8(3)13)11(15)12(6)18-9(4)14/h6-7,10-12,15H,5H2,1-4H3/t6?,7-,10?,11+,12?/m1/s1.
What are the key properties of [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate?
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate has a molecular weight of 260.29 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118473583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).