3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide

C11H21NO7 — CID 142588216

IUPAC3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide
SMILESCC(CC(N)=O)O[C@H]1CC(O)C(O)[C@H](O)C(CO)O1
InChIInChI=1S/C11H21NO7/c1-5(2-8(12)15)18-9-3-6(14)10(16)11(17)7(4-13)19-9/h5-7,9-11,13-14,16-17H,2-4H2,1H3,(H2,12,15)/t5?,6?,7?,9-,10?,11-/m1/s1
InChIKeySRASLNPUJXPMJT-FFVJRFHVSA-N
MW279.29 g/mol
LogP-2.54
Rot. Bonds5

About 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide

3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide (PubChem CID 142588216) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide.

Molecular Properties

Compound Name3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide
PubChem CID142588216
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide
SMILESCC(CC(N)=O)O[C@H]1CC(O)C(O)[C@H](O)C(CO)O1
InChIInChI=1S/C11H21NO7/c1-5(2-8(12)15)18-9-3-6(14)10(16)11(17)7(4-13)19-9/h5-7,9-11,13-14,16-17H,2-4H2,1H3,(H2,12,15)/t5?,6?,7?,9-,10?,11-/m1/s1
InChIKeySRASLNPUJXPMJT-FFVJRFHVSA-N
XLogP-2.54
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,6S)-6-butan-2-yloxy-2-(hydroxymethyl)oxane-3,4-diol
CID 102217415
4-[2-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentanamide
CID 126510691
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
(3R,4R,5R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7-trihydroxyheptan-2-one;ethane
CID 145109494
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 172627567
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2R,4R)-6-aminooxy-2-(hydroxymethyl)oxane-3,4-diol
CID 176683102
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2S,3R,4R,5S,6R)-5-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 89002434
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 2-methylpropanoate
CID 44538748

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide?
The IUPAC name of 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide (CID 142588216) is 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide.
What is the SMILES notation for 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide?
The canonical SMILES for 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide is CC(CC(N)=O)O[C@H]1CC(O)C(O)[C@H](O)C(CO)O1.
What is the InChIKey of 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide?
The InChIKey is SRASLNPUJXPMJT-FFVJRFHVSA-N. The full InChI is InChI=1S/C11H21NO7/c1-5(2-8(12)15)18-9-3-6(14)10(16)11(17)7(4-13)19-9/h5-7,9-11,13-14,16-17H,2-4H2,1H3,(H2,12,15)/t5?,6?,7?,9-,10?,11-/m1/s1.
What are the key properties of 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide?
3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide has a molecular weight of 279.29 g/mol, XLogP of -2.54, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide is sourced from PubChem (CID 142588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).