N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide

C16H20N2O7 — CID 6623621

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20N2O7/c1-7-3-4-10-9(5-7)18-16(24-10)25-15-12(17-8(2)20)14(22)13(21)11(6-19)23-15/h3-5,11-15,19,21-22H,6H2,1-2H3,(H,17,20)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyNOVRNHOWQIWPHO-RYPNDVFKSA-N
MW352.34 g/mol
LogP-0.54
Rot. Bonds4

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide (PubChem CID 6623621) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide
PubChem CID6623621
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20N2O7/c1-7-3-4-10-9(5-7)18-16(24-10)25-15-12(17-8(2)20)14(22)13(21)11(6-19)23-15/h3-5,11-15,19,21-22H,6H2,1-2H3,(H,17,20)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyNOVRNHOWQIWPHO-RYPNDVFKSA-N
XLogP-0.54
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate
CID 124762750
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide
CID 24859045
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3R,4R,5S,6R)-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101490866
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide (CID 6623621) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide?
The InChIKey is NOVRNHOWQIWPHO-RYPNDVFKSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-7-3-4-10-9(5-7)18-16(24-10)25-15-12(17-8(2)20)14(22)13(21)11(6-19)23-15/h3-5,11-15,19,21-22H,6H2,1-2H3,(H,17,20)/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide has a molecular weight of 352.34 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide is sourced from PubChem (CID 6623621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).