[(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate

C16H27NO8 — CID 138468114

IUPAC[(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate
SMILESCC(=O)N[C@H]1C(OC(C)(C)CCO)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H27NO8/c1-9(19)17-13-14(24-11(3)21)12(23-10(2)20)8-22-15(13)25-16(4,5)6-7-18/h12-15,18H,6-8H2,1-5H3,(H,17,19)/t12-,13+,14-,15?/m0/s1
InChIKeyDANYDMFWPZXOKX-MBOZISHXSA-N
MW361.39 g/mol
LogP-0.11
Rot. Bonds7

About [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate

[(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate (PubChem CID 138468114) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate
PubChem CID138468114
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name[(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate
SMILESCC(=O)N[C@H]1C(OC(C)(C)CCO)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H27NO8/c1-9(19)17-13-14(24-11(3)21)12(23-10(2)20)8-22-15(13)25-16(4,5)6-7-18/h12-15,18H,6-8H2,1-5H3,(H,17,19)/t12-,13+,14-,15?/m0/s1
InChIKeyDANYDMFWPZXOKX-MBOZISHXSA-N
XLogP-0.11
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S,5S)-4-acetamido-5-acetyloxyoxolan-3-yl] acetate
CID 10037500
[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 139093780
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate
CID 170021047
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4R,5R,6R)-4,6-diacetyloxy-5-[chloro(difluoro)methyl]oxan-3-yl] acetate
CID 23236817

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate (CID 138468114) is [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate is CC(=O)N[C@H]1C(OC(C)(C)CCO)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate?
The InChIKey is DANYDMFWPZXOKX-MBOZISHXSA-N. The full InChI is InChI=1S/C16H27NO8/c1-9(19)17-13-14(24-11(3)21)12(23-10(2)20)8-22-15(13)25-16(4,5)6-7-18/h12-15,18H,6-8H2,1-5H3,(H,17,19)/t12-,13+,14-,15?/m0/s1.
What are the key properties of [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate?
[(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate has a molecular weight of 361.39 g/mol, XLogP of -0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-acetamido-4-acetyloxy-6-(4-hydroxy-2-methylbutan-2-yl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 138468114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).