[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate

C11H18O6 — CID 102579609

IUPAC[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCCO[C@H]1C[C@@H]2O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C11H18O6/c1-3-15-6-4-7-11(16-5(2)12)9(14)8(13)10(6)17-7/h6-11,13-14H,3-4H2,1-2H3/t6-,7-,8-,9+,10+,11+/m0/s1
InChIKeyIHQOMMVEHXUWAL-XBJGVBRDSA-N
MW246.26 g/mol
LogP-0.78
Rot. Bonds3

About [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate

[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 102579609) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID102579609
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCCO[C@H]1C[C@@H]2O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C11H18O6/c1-3-15-6-4-7-11(16-5(2)12)9(14)8(13)10(6)17-7/h6-11,13-14H,3-4H2,1-2H3/t6-,7-,8-,9+,10+,11+/m0/s1
InChIKeyIHQOMMVEHXUWAL-XBJGVBRDSA-N
XLogP-0.78
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate
CID 159623150
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
CID 67707828
[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 102192106
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 161297296
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
(1R,3S,5R,7S,8R,10S,12R,14S)-14-ethoxy-4,11,15-trioxatetracyclo[6.6.1.03,5.010,12]pentadecan-7-ol
CID 11043822
methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130991391
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-hydroxyoxolan-3-yl] acetate
CID 141061687
[(1R,2S,6S)-2-(diacetylamino)-6-ethoxycyclohexyl] acetate
CID 23270670

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate (CID 102579609) is [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate is CCO[C@H]1C[C@@H]2O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is IHQOMMVEHXUWAL-XBJGVBRDSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-15-6-4-7-11(16-5(2)12)9(14)8(13)10(6)17-7/h6-11,13-14H,3-4H2,1-2H3/t6-,7-,8-,9+,10+,11+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 246.26 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 102579609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).