[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate

C14H19NO8 — CID 51055896

IUPAC[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@@H](CN2C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO8/c1-6(16)15-5-10-11(20-7(2)17)12(21-8(3)18)13(14(15)23-10)22-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13+,14-/m0/s1
InChIKeyNICQTNCRHLEORX-VJTDZRGJSA-N
MW329.31 g/mol
LogP-0.63
Rot. Bonds3

About [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate

[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 51055896) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID51055896
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@@H](CN2C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO8/c1-6(16)15-5-10-11(20-7(2)17)12(21-8(3)18)13(14(15)23-10)22-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13+,14-/m0/s1
InChIKeyNICQTNCRHLEORX-VJTDZRGJSA-N
XLogP-0.63
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 102192106
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
CID 15834877
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate (CID 51055896) is [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@@H](CN2C(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is NICQTNCRHLEORX-VJTDZRGJSA-N. The full InChI is InChI=1S/C14H19NO8/c1-6(16)15-5-10-11(20-7(2)17)12(21-8(3)18)13(14(15)23-10)22-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13+,14-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 329.31 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 51055896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).