(2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one

C8H13N3O4 — CID 91278766

IUPAC(2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one
SMILESC=CCC(O)[C@@H](O)C(=O)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C8H13N3O4/c1-2-3-6(13)8(15)7(14)5(4-12)10-11-9/h2,5-6,8,12-13,15H,1,3-4H2/t5-,6?,8+/m0/s1
InChIKeyHIGRVOVKMSQJAS-OHEWIBQUSA-N
MW215.21 g/mol
LogP-0.48
Rot. Bonds7

About (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one

(2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one (PubChem CID 91278766) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one.

Molecular Properties

Compound Name(2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one
PubChem CID91278766
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one
SMILESC=CCC(O)[C@@H](O)C(=O)[C@H](CO)N=[N+]=[N-]
InChIInChI=1S/C8H13N3O4/c1-2-3-6(13)8(15)7(14)5(4-12)10-11-9/h2,5-6,8,12-13,15H,1,3-4H2/t5-,6?,8+/m0/s1
InChIKeyHIGRVOVKMSQJAS-OHEWIBQUSA-N
XLogP-0.48
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one?
The IUPAC name of (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one (CID 91278766) is (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one.
What is the SMILES notation for (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one?
The canonical SMILES for (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one is C=CCC(O)[C@@H](O)C(=O)[C@H](CO)N=[N+]=[N-].
What is the InChIKey of (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one?
The InChIKey is HIGRVOVKMSQJAS-OHEWIBQUSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-2-3-6(13)8(15)7(14)5(4-12)10-11-9/h2,5-6,8,12-13,15H,1,3-4H2/t5-,6?,8+/m0/s1.
What are the key properties of (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one?
(2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one has a molecular weight of 215.21 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-azido-1,4,5-trihydroxyoct-7-en-3-one is sourced from PubChem (CID 91278766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).