1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C15H25NO11 — CID 45110290

IUPAC1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC(=O)N1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2O[C@]1(C)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C15H25NO11/c1-4(18)16-13(11-8(21)9(22)12(24)15(16,2)27-11)26-14-10(23)7(20)6(19)5(3-17)25-14/h5-14,17,19-24H,3H2,1-2H3/t5-,6+,7+,8-,9-,10-,11+,12+,13+,14+,15+/m0/s1
InChIKeyITTFPUICDASVEI-UGPCPXESSA-N
MW395.36 g/mol
LogP-4.81
Rot. Bonds3

About 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone

1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 45110290) has the molecular formula C15H25NO11 and a molecular weight of 395.36 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID45110290
Molecular FormulaC15H25NO11
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC(=O)N1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2O[C@]1(C)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C15H25NO11/c1-4(18)16-13(11-8(21)9(22)12(24)15(16,2)27-11)26-14-10(23)7(20)6(19)5(3-17)25-14/h5-14,17,19-24H,3H2,1-2H3/t5-,6+,7+,8-,9-,10-,11+,12+,13+,14+,15+/m0/s1
InChIKeyITTFPUICDASVEI-UGPCPXESSA-N
XLogP-4.81
TPSA189.61 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500395.36
LogP ≤ 5-4.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone 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

1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 118753080
N-[(1r,2s,3r,4r,5r)-2-[(2s,3r,4r,5s,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-3-Oxidanyl-6,8-Dioxabicyclo[3.2.1]octan-4-Yl]ethanamide
CID 91810428
N,N-diacetyllactosamine
CID 129800703
(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
CID 25112855
N-acetyl N-dodecyl lactosylamine
CID 101697030
N-[(1R,2S,3R,4R,5R)-3-hydroxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 12900920
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-N-methylacetamide
CID 22355526
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-N-methylacetamide
CID 54524541
N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-ethylacetamide
CID 59202442
1-[5-Ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68984347
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68984547
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68985487

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 45110290) is 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC(=O)N1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2O[C@]1(C)[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is ITTFPUICDASVEI-UGPCPXESSA-N. The full InChI is InChI=1S/C15H25NO11/c1-4(18)16-13(11-8(21)9(22)12(24)15(16,2)27-11)26-14-10(23)7(20)6(19)5(3-17)25-14/h5-14,17,19-24H,3H2,1-2H3/t5-,6+,7+,8-,9-,10-,11+,12+,13+,14+,15+/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 395.36 g/mol, XLogP of -4.81, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 45110290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).