[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate

C9H14O7 — CID 91848771

IUPAC[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)CO[C@H]1O
InChIInChI=1S/C9H14O7/c1-4(10)15-6-3-14-9(13)8(7(6)12)16-5(2)11/h6-9,12-13H,3H2,1-2H3/t6-,7-,8+,9+/m0/s1
InChIKeyCDWHXEJTJJDLJF-RBXMUDONSA-N
MW234.20 g/mol
LogP-1.44
Rot. Bonds2

About [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate

[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate (PubChem CID 91848771) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
PubChem CID91848771
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)CO[C@H]1O
InChIInChI=1S/C9H14O7/c1-4(10)15-6-3-14-9(13)8(7(6)12)16-5(2)11/h6-9,12-13H,3H2,1-2H3/t6-,7-,8+,9+/m0/s1
InChIKeyCDWHXEJTJJDLJF-RBXMUDONSA-N
XLogP-1.44
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S,5R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91847015
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
CID 10785552
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate (CID 91848771) is [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)CO[C@H]1O.
What is the InChIKey of [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate?
The InChIKey is CDWHXEJTJJDLJF-RBXMUDONSA-N. The full InChI is InChI=1S/C9H14O7/c1-4(10)15-6-3-14-9(13)8(7(6)12)16-5(2)11/h6-9,12-13H,3H2,1-2H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate?
[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate has a molecular weight of 234.20 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 91848771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).