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

C13H22O10 — CID 10382476

IUPAC[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
SMILESCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(C)=O
InChIInChI=1S/C13H22O10/c1-6(15)20-4-8(22-7(2)16)5-21-13-12(19)11(18)10(17)9(3-14)23-13/h8-14,17-19H,3-5H2,1-2H3/t8?,9-,10+,11+,12-,13-/m1/s1
InChIKeyQTJOSZWLPUKYRL-PTZRQYDVSA-N
MW338.31 g/mol
LogP-2.70
Rot. Bonds7

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

[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate (PubChem CID 10382476) has the molecular formula C13H22O10 and a molecular weight of 338.31 g/mol. Its IUPAC name is [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
PubChem CID10382476
Molecular FormulaC13H22O10
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC Name[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
SMILESCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(C)=O
InChIInChI=1S/C13H22O10/c1-6(15)20-4-8(22-7(2)16)5-21-13-12(19)11(18)10(17)9(3-14)23-13/h8-14,17-19H,3-5H2,1-2H3/t8?,9-,10+,11+,12-,13-/m1/s1
InChIKeyQTJOSZWLPUKYRL-PTZRQYDVSA-N
XLogP-2.70
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 46905180
[(2S)-1-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] undecanoate
CID 175679116
[(2S)-2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 172636473
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
CID 138156017
[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 101277416
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate
CID 138223828
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 138121670
[2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate
CID 171320096
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 138212678
[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate
CID 66677960
[1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate
CID 164506053
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138223361

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate (CID 10382476) is [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate is CC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
The InChIKey is QTJOSZWLPUKYRL-PTZRQYDVSA-N. The full InChI is InChI=1S/C13H22O10/c1-6(15)20-4-8(22-7(2)16)5-21-13-12(19)11(18)10(17)9(3-14)23-13/h8-14,17-19H,3-5H2,1-2H3/t8?,9-,10+,11+,12-,13-/m1/s1.
What are the key properties of [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate?
[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate has a molecular weight of 338.31 g/mol, XLogP of -2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate is sourced from PubChem (CID 10382476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).