[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate

C14H23NO6 — CID 129087954

IUPAC[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
SMILESCCC1OC(C)C(NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H23NO6/c1-6-11-13(20-9(4)17)14(21-10(5)18)12(7(2)19-11)15-8(3)16/h7,11-14H,6H2,1-5H3,(H,15,16)/t7?,11?,12?,13-,14-/m0/s1
InChIKeyXYIKMXNGLZXULU-BKGJPPEXSA-N
MW301.34 g/mol
LogP0.55
Rot. Bonds4

About [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate

[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate (PubChem CID 129087954) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
PubChem CID129087954
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
SMILESCCC1OC(C)C(NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H23NO6/c1-6-11-13(20-9(4)17)14(21-10(5)18)12(7(2)19-11)15-8(3)16/h7,11-14H,6H2,1-5H3,(H,15,16)/t7?,11?,12?,13-,14-/m0/s1
InChIKeyXYIKMXNGLZXULU-BKGJPPEXSA-N
XLogP0.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-5-acetamido-2-ethyl-3-ethynylperoxy-6-methyloxan-4-yl] acetate
CID 59972998
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[5-acetamido-3-acetyloxy-2-(difluoromethyl)-6-ethyloxan-4-yl] acetate
CID 166650062
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(6S)-5-acetamido-3-acetyloxy-4,6-dimethyloxan-2-yl]methyl acetate;ethane
CID 160503920
[5-acetamido-4-acetyloxy-6-amino-2-(hydroxymethyl)oxan-3-yl] acetate
CID 129227864
[(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,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate (CID 129087954) is [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate is CCC1OC(C)C(NC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate?
The InChIKey is XYIKMXNGLZXULU-BKGJPPEXSA-N. The full InChI is InChI=1S/C14H23NO6/c1-6-11-13(20-9(4)17)14(21-10(5)18)12(7(2)19-11)15-8(3)16/h7,11-14H,6H2,1-5H3,(H,15,16)/t7?,11?,12?,13-,14-/m0/s1.
What are the key properties of [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate?
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate has a molecular weight of 301.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 129087954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).