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

C15H21NO8 — CID 15834877

IUPAC[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@H]1CN2C(C)=O
InChIInChI=1S/C15H21NO8/c1-7(17)16-6-11-12(21-8(2)18)13(22-9(3)19)14(23-10(4)20)15(16,5)24-11/h11-14H,6H2,1-5H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyCAFKIMHLQKKIAQ-AICCOOGYSA-N
MW343.33 g/mol
LogP-0.24
Rot. Bonds3

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

[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 15834877) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID15834877
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)O[C@H]1CN2C(C)=O
InChIInChI=1S/C15H21NO8/c1-7(17)16-6-11-12(21-8(2)18)13(22-9(3)19)14(23-10(4)20)15(16,5)24-11/h11-14H,6H2,1-5H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyCAFKIMHLQKKIAQ-AICCOOGYSA-N
XLogP-0.24
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(1S,2R,3S,4R,5S)-6-acetyl-3,4-diacetyloxy-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
CID 51055896
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-(4-nitrophenyl)oxane-2-carboxylic acid
CID 141203968
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
CID 71776368
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
CID 130330879
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(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) is [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-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](OC(C)=O)[C@]2(C)O[C@H]1CN2C(C)=O.
What is the InChIKey of [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is CAFKIMHLQKKIAQ-AICCOOGYSA-N. The full InChI is InChI=1S/C15H21NO8/c1-7(17)16-6-11-12(21-8(2)18)13(22-9(3)19)14(23-10(4)20)15(16,5)24-11/h11-14H,6H2,1-5H3/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate?
[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 343.33 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 15834877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).