7-azido-4,5-dihydroxy-6-methoxyheptan-3-one

C8H15N3O4 — CID 23392928

IUPAC7-azido-4,5-dihydroxy-6-methoxyheptan-3-one
SMILESCCC(=O)C(O)C(O)C(CN=[N+]=[N-])OC
InChIInChI=1S/C8H15N3O4/c1-3-5(12)7(13)8(14)6(15-2)4-10-11-9/h6-8,13-14H,3-4H2,1-2H3
InChIKeyVURHGOGUMZFNKM-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.01
Rot. Bonds7

About 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one

7-azido-4,5-dihydroxy-6-methoxyheptan-3-one (PubChem CID 23392928) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one.

Molecular Properties

Compound Name7-azido-4,5-dihydroxy-6-methoxyheptan-3-one
PubChem CID23392928
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name7-azido-4,5-dihydroxy-6-methoxyheptan-3-one
SMILESCCC(=O)C(O)C(O)C(CN=[N+]=[N-])OC
InChIInChI=1S/C8H15N3O4/c1-3-5(12)7(13)8(14)6(15-2)4-10-11-9/h6-8,13-14H,3-4H2,1-2H3
InChIKeyVURHGOGUMZFNKM-UHFFFAOYSA-N
XLogP0.01
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
CID 58083796
1-azido-3-methylpentan-2-ol
CID 116691796
1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one
CID 54353674
1-azido-3,4,5-trihydroxyhexan-2-one
CID 54515836
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid
CID 154070621
1-azido-4,5,6,7-tetrahydroxyoctan-3-one
CID 175461234
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
(2R,3S,4S,5R)-6-azido-5-hydroxy-2,3,4-trimethoxyhexanoic acid
CID 101153114
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
(2R)-3-azido-2-methylpropanoic acid
CID 13116883

Frequently Asked Questions

What is the IUPAC name of 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one?
The IUPAC name of 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one (CID 23392928) is 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one.
What is the SMILES notation for 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one?
The canonical SMILES for 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one is CCC(=O)C(O)C(O)C(CN=[N+]=[N-])OC.
What is the InChIKey of 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one?
The InChIKey is VURHGOGUMZFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-3-5(12)7(13)8(14)6(15-2)4-10-11-9/h6-8,13-14H,3-4H2,1-2H3.
What are the key properties of 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one?
7-azido-4,5-dihydroxy-6-methoxyheptan-3-one has a molecular weight of 217.22 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-4,5-dihydroxy-6-methoxyheptan-3-one is sourced from PubChem (CID 23392928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).