[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate

C13H20O9 — CID 90443543

IUPAC[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
SMILESCC(=O)OC1O[C@](C)(CO)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(15)19-9-10(20-7(2)16)12(21-8(3)17)22-13(4,5-14)11(9)18/h9-12,14,18H,5H2,1-4H3/t9-,10+,11+,12?,13-/m1/s1
InChIKeyVWDOBHDCWKYAPK-YMAVYUHTSA-N
MW320.29 g/mol
LogP-1.12
Rot. Bonds4

About [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate

[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate (PubChem CID 90443543) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
PubChem CID90443543
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
SMILESCC(=O)OC1O[C@](C)(CO)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(15)19-9-10(20-7(2)16)12(21-8(3)17)22-13(4,5-14)11(9)18/h9-12,14,18H,5H2,1-4H3/t9-,10+,11+,12?,13-/m1/s1
InChIKeyVWDOBHDCWKYAPK-YMAVYUHTSA-N
XLogP-1.12
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 70151145
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
CID 10869484
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
CID 170387565
[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl] acetate
CID 118596255
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate (CID 90443543) is [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate is CC(=O)OC1O[C@](C)(CO)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate?
The InChIKey is VWDOBHDCWKYAPK-YMAVYUHTSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(15)19-9-10(20-7(2)16)12(21-8(3)17)22-13(4,5-14)11(9)18/h9-12,14,18H,5H2,1-4H3/t9-,10+,11+,12?,13-/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate?
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate has a molecular weight of 320.29 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 90443543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).