[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate

C12H19NO7 — CID 14483133

IUPAC[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate
SMILESCO[C@H]1OC[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H19NO7/c1-6(14)13-9-5-18-12(17-4)11(20-8(3)16)10(9)19-7(2)15/h9-12H,5H2,1-4H3,(H,13,14)/t9-,10+,11-,12+/m1/s1
InChIKeyZLVZLOLSENVJJX-KXNHARMFSA-N
MW289.28 g/mol
LogP-0.64
Rot. Bonds4

About [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate

[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate (PubChem CID 14483133) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate
PubChem CID14483133
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate
SMILESCO[C@H]1OC[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H19NO7/c1-6(14)13-9-5-18-12(17-4)11(20-8(3)16)10(9)19-7(2)15/h9-12H,5H2,1-4H3,(H,13,14)/t9-,10+,11-,12+/m1/s1
InChIKeyZLVZLOLSENVJJX-KXNHARMFSA-N
XLogP-0.64
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3S,4S,5S)-4-acetamido-5-acetyloxyoxolan-3-yl] acetate
CID 10037500
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate
CID 58510377
[(3R,4R,5R,6S)-4-acetamido-6-methoxy-5-methylsulfonyloxyoxan-3-yl] methanesulfonate
CID 97046230

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate (CID 14483133) is [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate is CO[C@H]1OC[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate?
The InChIKey is ZLVZLOLSENVJJX-KXNHARMFSA-N. The full InChI is InChI=1S/C12H19NO7/c1-6(14)13-9-5-18-12(17-4)11(20-8(3)16)10(9)19-7(2)15/h9-12H,5H2,1-4H3,(H,13,14)/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate?
[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate has a molecular weight of 289.28 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate is sourced from PubChem (CID 14483133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).