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

C16H27NO12 — CID 123246097

IUPAC[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(COC(C)=O)OC(N)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H27NO12/c1-5(18)25-3-7-9(20)10(21)13(24)16(28-7)29-14-8(4-26-6(2)19)27-15(17)12(23)11(14)22/h7-16,20-24H,3-4,17H2,1-2H3
InChIKeyIDVLYGZPUNGHCO-UHFFFAOYSA-N
MW425.39 g/mol
LogP-4.29
Rot. Bonds6

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

[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 123246097) has the molecular formula C16H27NO12 and a molecular weight of 425.39 g/mol. Its IUPAC name is [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID123246097
Molecular FormulaC16H27NO12
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC Name[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(COC(C)=O)OC(N)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H27NO12/c1-5(18)25-3-7-9(20)10(21)13(24)16(28-7)29-14-8(4-26-6(2)19)27-15(17)12(23)11(14)22/h7-16,20-24H,3-4,17H2,1-2H3
InChIKeyIDVLYGZPUNGHCO-UHFFFAOYSA-N
XLogP-4.29
TPSA207.46 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500425.39
LogP ≤ 5-4.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

[(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)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
4-[6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]butyl acetate
CID 123519438
acetic acid;(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-amino-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131712763
[(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,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
[(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,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
3-[3-acetyloxy-6-(acetyloxymethyl)-5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]propyl acetate
CID 123382025
[(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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 123246097) is [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(COC(C)=O)OC(N)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is IDVLYGZPUNGHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO12/c1-5(18)25-3-7-9(20)10(21)13(24)16(28-7)29-14-8(4-26-6(2)19)27-15(17)12(23)11(14)22/h7-16,20-24H,3-4,17H2,1-2H3.
What are the key properties of [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 425.39 g/mol, XLogP of -4.29, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(acetyloxymethyl)-6-amino-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 123246097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).