[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate

C16H26O13 — CID 154009903

IUPAC[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC2C(O)[C@H](O)C(COC(C)=O)O[C@@H]2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C16H26O13/c1-5(17)25-3-7-10(20)12(22)14(15(24)27-7)29-16-13(23)11(21)9(19)8(28-16)4-26-6(2)18/h7-16,19-24H,3-4H2,1-2H3/t7?,8?,9-,10-,11?,12?,13?,14?,15+,16+/m1/s1
InChIKeyGNOKYVLIJINECA-ICKBOQJBSA-N
MW426.37 g/mol
LogP-4.26
Rot. Bonds6

About [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate

[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 154009903) has the molecular formula C16H26O13 and a molecular weight of 426.37 g/mol. Its IUPAC name is [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
PubChem CID154009903
Molecular FormulaC16H26O13
Molecular Weight426.37 g/mol
Exact Mass426.14
IUPAC Name[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC2C(O)[C@H](O)C(COC(C)=O)O[C@@H]2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C16H26O13/c1-5(17)25-3-7-10(20)12(22)14(15(24)27-7)29-16-13(23)11(21)9(19)8(28-16)4-26-6(2)18/h7-16,19-24H,3-4H2,1-2H3/t7?,8?,9-,10-,11?,12?,13?,14?,15+,16+/m1/s1
InChIKeyGNOKYVLIJINECA-ICKBOQJBSA-N
XLogP-4.26
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.37
LogP ≤ 5-4.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91851215
[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 123246097
[(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
[(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
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 91861529
[(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
4-[6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]butyl acetate
CID 123519438
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91854839
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate (CID 154009903) is [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC2C(O)[C@H](O)C(COC(C)=O)O[C@@H]2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is GNOKYVLIJINECA-ICKBOQJBSA-N. The full InChI is InChI=1S/C16H26O13/c1-5(17)25-3-7-10(20)12(22)14(15(24)27-7)29-16-13(23)11(21)9(19)8(28-16)4-26-6(2)18/h7-16,19-24H,3-4H2,1-2H3/t7?,8?,9-,10-,11?,12?,13?,14?,15+,16+/m1/s1.
What are the key properties of [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 426.37 g/mol, XLogP of -4.26, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 154009903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).