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

C11H18O6 — CID 167555032

IUPAC[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)O[C@H]1C
InChIInChI=1S/C11H18O6/c1-5-9(14)11(17-8(4)13)10(6(2)15-5)16-7(3)12/h5-6,9-11,14H,1-4H3/t5?,6-,9-,10-,11-/m0/s1
InChIKeyMTVGSIMUIMYKGI-IXKLWDNCSA-N
MW246.26 g/mol
LogP0.02
Rot. Bonds2

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

[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate (PubChem CID 167555032) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
PubChem CID167555032
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)O[C@H]1C
InChIInChI=1S/C11H18O6/c1-5-9(14)11(17-8(4)13)10(6(2)15-5)16-7(3)12/h5-6,9-11,14H,1-4H3/t5?,6-,9-,10-,11-/m0/s1
InChIKeyMTVGSIMUIMYKGI-IXKLWDNCSA-N
XLogP0.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 15043215
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[4-acetyloxy-5-hydroxy-2-(methoxymethyl)-6-methyloxan-3-yl] acetate
CID 129093778
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 91850286
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate (CID 167555032) is [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate?
The InChIKey is MTVGSIMUIMYKGI-IXKLWDNCSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-9(14)11(17-8(4)13)10(6(2)15-5)16-7(3)12/h5-6,9-11,14H,1-4H3/t5?,6-,9-,10-,11-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate?
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate has a molecular weight of 246.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 167555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).