[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate

C15H25NO6 — CID 159247991

IUPAC[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate
SMILESCCC(=O)NC1C(OC(C)=O)OC(COC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H25NO6/c1-6-13(19)16-14-9(3)8(2)12(7-20-10(4)17)22-15(14)21-11(5)18/h8-9,12,14-15H,6-7H2,1-5H3,(H,16,19)/t8-,9-,12?,14?,15?/m0/s1
InChIKeyKUXOZBIUPZDGCJ-ICNFDVIKSA-N
MW315.37 g/mol
LogP1.00
Rot. Bonds5

About [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate

[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate (PubChem CID 159247991) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate
PubChem CID159247991
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate
SMILESCCC(=O)NC1C(OC(C)=O)OC(COC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H25NO6/c1-6-13(19)16-14-9(3)8(2)12(7-20-10(4)17)22-15(14)21-11(5)18/h8-9,12,14-15H,6-7H2,1-5H3,(H,16,19)/t8-,9-,12?,14?,15?/m0/s1
InChIKeyKUXOZBIUPZDGCJ-ICNFDVIKSA-N
XLogP1.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4,6-diacetyloxy-3-hydroxy-5-(propanoylamino)oxan-2-yl]methyl acetate
CID 70974433
[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate
CID 158478756
[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
CID 130375689
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
CID 118000434
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate (CID 159247991) is [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate is CCC(=O)NC1C(OC(C)=O)OC(COC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate?
The InChIKey is KUXOZBIUPZDGCJ-ICNFDVIKSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-13(19)16-14-9(3)8(2)12(7-20-10(4)17)22-15(14)21-11(5)18/h8-9,12,14-15H,6-7H2,1-5H3,(H,16,19)/t8-,9-,12?,14?,15?/m0/s1.
What are the key properties of [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate?
[(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate has a molecular weight of 315.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-6-acetyloxy-3,4-dimethyl-5-(propanoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 159247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).