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

C7H12O6 — CID 149251667

IUPAC[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-3(8)13-7-6(11)5(10)4(9)2-12-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyDFIXOPJQZZKPDT-JWXFUTCRSA-N
MW192.17 g/mol
LogP-2.01
Rot. Bonds1

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

[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate (PubChem CID 149251667) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
PubChem CID149251667
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-3(8)13-7-6(11)5(10)4(9)2-12-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyDFIXOPJQZZKPDT-JWXFUTCRSA-N
XLogP-2.01
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
(2S,4R,5R)-2-methoxyoxane-3,4,5-triol
CID 24802344
(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
2-ethoxyoxane-3,4,5-triol
CID 22495206
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 156619104
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 91853860
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate (CID 149251667) is [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate is CC(=O)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate?
The InChIKey is DFIXOPJQZZKPDT-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H12O6/c1-3(8)13-7-6(11)5(10)4(9)2-12-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate?
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate has a molecular weight of 192.17 g/mol, XLogP of -2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate is sourced from PubChem (CID 149251667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).