1-azido-4,5,6,7-tetrahydroxyoctan-3-one

C8H15N3O5 — CID 175461234

IUPAC1-azido-4,5,6,7-tetrahydroxyoctan-3-one
SMILESCC(O)C(O)C(O)C(O)C(=O)CCN=[N+]=[N-]
InChIInChI=1S/C8H15N3O5/c1-4(12)6(14)8(16)7(15)5(13)2-3-10-11-9/h4,6-8,12,14-16H,2-3H2,1H3
InChIKeyVVBXTJMJQXIYCP-UHFFFAOYSA-N
MW233.22 g/mol
LogP-1.28
Rot. Bonds7

About 1-azido-4,5,6,7-tetrahydroxyoctan-3-one

1-azido-4,5,6,7-tetrahydroxyoctan-3-one (PubChem CID 175461234) has the molecular formula C8H15N3O5 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1-azido-4,5,6,7-tetrahydroxyoctan-3-one.

Molecular Properties

Compound Name1-azido-4,5,6,7-tetrahydroxyoctan-3-one
PubChem CID175461234
Molecular FormulaC8H15N3O5
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name1-azido-4,5,6,7-tetrahydroxyoctan-3-one
SMILESCC(O)C(O)C(O)C(O)C(=O)CCN=[N+]=[N-]
InChIInChI=1S/C8H15N3O5/c1-4(12)6(14)8(16)7(15)5(13)2-3-10-11-9/h4,6-8,12,14-16H,2-3H2,1H3
InChIKeyVVBXTJMJQXIYCP-UHFFFAOYSA-N
XLogP-1.28
TPSA146.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-azido-3,4,5-trihydroxyhexan-2-one
CID 54515836
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl azide
CID 169205481
(5R,6S,7R,8R)-1-azido-5,6,7,8,9-pentahydroxynonan-4-one
CID 141205114
5-azido-1,1-dihydroxypentan-2-one
CID 151328078
3,4,5,6,7-pentahydroxy-1-phosphanyloxyoctan-2-one
CID 155647582
7-azido-4,5-dihydroxy-6-methoxyheptan-3-one
CID 23392928
(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid
CID 154070621
(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
CID 89239779
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyheptan-2-one
CID 21126247
N-(3-azidopropyl)-2-methylpropanamide
CID 61343977
(2S,3R,4S,5R)-N,N'-bis[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
CID 129158182

Frequently Asked Questions

What is the IUPAC name of 1-azido-4,5,6,7-tetrahydroxyoctan-3-one?
The IUPAC name of 1-azido-4,5,6,7-tetrahydroxyoctan-3-one (CID 175461234) is 1-azido-4,5,6,7-tetrahydroxyoctan-3-one.
What is the SMILES notation for 1-azido-4,5,6,7-tetrahydroxyoctan-3-one?
The canonical SMILES for 1-azido-4,5,6,7-tetrahydroxyoctan-3-one is CC(O)C(O)C(O)C(O)C(=O)CCN=[N+]=[N-].
What is the InChIKey of 1-azido-4,5,6,7-tetrahydroxyoctan-3-one?
The InChIKey is VVBXTJMJQXIYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O5/c1-4(12)6(14)8(16)7(15)5(13)2-3-10-11-9/h4,6-8,12,14-16H,2-3H2,1H3.
What are the key properties of 1-azido-4,5,6,7-tetrahydroxyoctan-3-one?
1-azido-4,5,6,7-tetrahydroxyoctan-3-one has a molecular weight of 233.22 g/mol, XLogP of -1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4,5,6,7-tetrahydroxyoctan-3-one is sourced from PubChem (CID 175461234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).