[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C19H32O12 — CID 118603906

IUPAC[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(OCC(C)C)OCC(OC(C)=O)C2O)C(O)C(O)C1O
InChIInChI=1S/C19H32O12/c1-8(2)5-27-19-17(14(23)12(7-28-19)29-10(4)21)31-18-16(25)15(24)13(22)11(30-18)6-26-9(3)20/h8,11-19,22-25H,5-7H2,1-4H3
InChIKeySLPLKKZIOFKNNR-UHFFFAOYSA-N
MW452.45 g/mol
LogP-1.94
Rot. Bonds8

About [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 118603906) has the molecular formula C19H32O12 and a molecular weight of 452.45 g/mol. Its IUPAC name is [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID118603906
Molecular FormulaC19H32O12
Molecular Weight452.45 g/mol
Exact Mass452.19
IUPAC Name[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(OCC(C)C)OCC(OC(C)=O)C2O)C(O)C(O)C1O
InChIInChI=1S/C19H32O12/c1-8(2)5-27-19-17(14(23)12(7-28-19)29-10(4)21)31-18-16(25)15(24)13(22)11(30-18)6-26-9(3)20/h8,11-19,22-25H,5-7H2,1-4H3
InChIKeySLPLKKZIOFKNNR-UHFFFAOYSA-N
XLogP-1.94
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
[(2R,3R,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 10745806
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207
[(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
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 91859620
[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 123246097
22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid
CID 71474493
(2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,16-dihydroxyhexacosanoic acid
CID 89286073
22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
CID 71474387

Frequently Asked Questions

What is the IUPAC name of [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 118603906) is [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(OCC(C)C)OCC(OC(C)=O)C2O)C(O)C(O)C1O.
What is the InChIKey of [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is SLPLKKZIOFKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O12/c1-8(2)5-27-19-17(14(23)12(7-28-19)29-10(4)21)31-18-16(25)15(24)13(22)11(30-18)6-26-9(3)20/h8,11-19,22-25H,5-7H2,1-4H3.
What are the key properties of [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 452.45 g/mol, XLogP of -1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-acetyloxy-4-hydroxy-2-(2-methylpropoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118603906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).