N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide

C12H21NO8 — CID 91861590

IUPACN-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide
SMILESCO[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](OC(C=O)CO)O[C@@H]1CO
InChIInChI=1S/C12H21NO8/c1-6(17)13-9-10(18)11(19-2)8(5-16)21-12(9)20-7(3-14)4-15/h3,7-12,15-16,18H,4-5H2,1-2H3,(H,13,17)/t7?,8-,9-,10-,11-,12-/m1/s1
InChIKeyINUVUZHAOZBHFO-LVZGIILASA-N
MW307.30 g/mol
LogP-2.84
Rot. Bonds7

About N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide (PubChem CID 91861590) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide
PubChem CID91861590
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC NameN-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide
SMILESCO[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](OC(C=O)CO)O[C@@H]1CO
InChIInChI=1S/C12H21NO8/c1-6(17)13-9-10(18)11(19-2)8(5-16)21-12(9)20-7(3-14)4-15/h3,7-12,15-16,18H,4-5H2,1-2H3,(H,13,17)/t7?,8-,9-,10-,11-,12-/m1/s1
InChIKeyINUVUZHAOZBHFO-LVZGIILASA-N
XLogP-2.84
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-2.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171123434
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide
CID 134837701
N-[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163199384

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide (CID 91861590) is N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide is CO[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](OC(C=O)CO)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide?
The InChIKey is INUVUZHAOZBHFO-LVZGIILASA-N. The full InChI is InChI=1S/C12H21NO8/c1-6(17)13-9-10(18)11(19-2)8(5-16)21-12(9)20-7(3-14)4-15/h3,7-12,15-16,18H,4-5H2,1-2H3,(H,13,17)/t7?,8-,9-,10-,11-,12-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide has a molecular weight of 307.30 g/mol, XLogP of -2.84, 7 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-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-3-oxopropan-2-yl)oxy-5-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 91861590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).