[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate

C11H20O9 — CID 101277416

IUPAC[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
SMILESCC(=O)OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O9/c1-5(14)18-4-6(2-12)19-11-10(17)9(16)8(15)7(3-13)20-11/h6-13,15-17H,2-4H2,1H3/t6?,7-,8-,9+,10-,11-/m1/s1
InChIKeyWOXRFOGJAFXBAH-RSDOQXBQSA-N
MW296.27 g/mol
LogP-3.27
Rot. Bonds6

About [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate

[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate (PubChem CID 101277416) has the molecular formula C11H20O9 and a molecular weight of 296.27 g/mol. Its IUPAC name is [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
PubChem CID101277416
Molecular FormulaC11H20O9
Molecular Weight296.27 g/mol
Exact Mass296.11
IUPAC Name[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
SMILESCC(=O)OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O9/c1-5(14)18-4-6(2-12)19-11-10(17)9(16)8(15)7(3-13)20-11/h6-13,15-17H,2-4H2,1H3/t6?,7-,8-,9+,10-,11-/m1/s1
InChIKeyWOXRFOGJAFXBAH-RSDOQXBQSA-N
XLogP-3.27
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-3.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate with MolForge

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Related Compounds

2-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163532338
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 10382476
[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
CID 3384528
[(2R)-3-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163188589
[3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5387775
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 15101908
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2S)-3-hydroxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
CID 125416651
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
The IUPAC name of [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate (CID 101277416) is [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate.
What is the SMILES notation for [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
The canonical SMILES for [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate is CC(=O)OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
The InChIKey is WOXRFOGJAFXBAH-RSDOQXBQSA-N. The full InChI is InChI=1S/C11H20O9/c1-5(14)18-4-6(2-12)19-11-10(17)9(16)8(15)7(3-13)20-11/h6-13,15-17H,2-4H2,1H3/t6?,7-,8-,9+,10-,11-/m1/s1.
What are the key properties of [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate has a molecular weight of 296.27 g/mol, XLogP of -3.27, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate is sourced from PubChem (CID 101277416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).