(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal

C6H9NO6 — CID 89288949

IUPAC(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal
SMILESO=CC(N=O)[C@H](O)C(O)C(=O)CO
InChIInChI=1S/C6H9NO6/c8-1-3(7-13)5(11)6(12)4(10)2-9/h1,3,5-6,9,11-12H,2H2/t3?,5-,6?/m0/s1
InChIKeyOWXUEFKCRITLPD-APMLAXFASA-N
MW191.14 g/mol
LogP-2.40
Rot. Bonds6

About (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal

(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal (PubChem CID 89288949) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal.

Molecular Properties

Compound Name(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal
PubChem CID89288949
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal
SMILESO=CC(N=O)[C@H](O)C(O)C(=O)CO
InChIInChI=1S/C6H9NO6/c8-1-3(7-13)5(11)6(12)4(10)2-9/h1,3,5-6,9,11-12H,2H2/t3?,5-,6?/m0/s1
InChIKeyOWXUEFKCRITLPD-APMLAXFASA-N
XLogP-2.40
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
(2S,3R,4R)-3-hydroxy-2,4,5-trinitrosopentanal
CID 89028739
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 173288953
(2S)-2,4-dihydroxy-3-oxobutanal
CID 46204401
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 87502838
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one
CID 88743372

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal?
The IUPAC name of (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal (CID 89288949) is (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal.
What is the SMILES notation for (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal?
The canonical SMILES for (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal is O=CC(N=O)[C@H](O)C(O)C(=O)CO.
What is the InChIKey of (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal?
The InChIKey is OWXUEFKCRITLPD-APMLAXFASA-N. The full InChI is InChI=1S/C6H9NO6/c8-1-3(7-13)5(11)6(12)4(10)2-9/h1,3,5-6,9,11-12H,2H2/t3?,5-,6?/m0/s1.
What are the key properties of (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal?
(3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal has a molecular weight of 191.14 g/mol, XLogP of -2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4,6-trihydroxy-2-nitroso-5-oxohexanal is sourced from PubChem (CID 89288949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).