N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

C16H26N2O10 — CID 91810428

IUPACN-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1
InChIKeyUVQRTGABPMLDOA-KSKNGZLJSA-N
MW406.39 g/mol
LogP-4.06
Rot. Bonds5

About N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 91810428) has the molecular formula C16H26N2O10 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID91810428
Molecular FormulaC16H26N2O10
Molecular Weight406.39 g/mol
Exact Mass406.16
IUPAC NameN-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1
InChIKeyUVQRTGABPMLDOA-KSKNGZLJSA-N
XLogP-4.06
TPSA176.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 91810428) is N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is UVQRTGABPMLDOA-KSKNGZLJSA-N. The full InChI is InChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 406.39 g/mol, XLogP of -4.06, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 91810428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).