(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile

C7H11NO5 — CID 87203126

IUPAC(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile
SMILESC[C@](O)(C#N)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C7H11NO5/c1-7(13,3-8)6(12)5(11)4(10)2-9/h2,4-6,10-13H,1H3/t4-,5+,6+,7-/m0/s1
InChIKeySILHPFXNOUTDSM-WNJXEPBRSA-N
MW189.17 g/mol
LogP-2.46
Rot. Bonds4

About (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile (PubChem CID 87203126) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile
PubChem CID87203126
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile
SMILESC[C@](O)(C#N)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C7H11NO5/c1-7(13,3-8)6(12)5(11)4(10)2-9/h2,4-6,10-13H,1H3/t4-,5+,6+,7-/m0/s1
InChIKeySILHPFXNOUTDSM-WNJXEPBRSA-N
XLogP-2.46
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
CID 22868666
(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
(2R,3S,4R)-5,5,5-trifluoro-2,3,4-trihydroxy-4-methylpentanal
CID 141384605
(2R,3S,4S)-5-dodecyl-2,3,4,5-tetrahydroxyheptadecanal
CID 171620833
(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
CID 140545163
(2S,3S,4S,5R)-3-cyano-2,4,5-trihydroxy-6-oxohexanoic acid
CID 139785635
2,2-dimethylpropanenitrile;methane;2-methylpropanal
CID 159993493
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile (CID 87203126) is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile is C[C@](O)(C#N)[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile?
The InChIKey is SILHPFXNOUTDSM-WNJXEPBRSA-N. The full InChI is InChI=1S/C7H11NO5/c1-7(13,3-8)6(12)5(11)4(10)2-9/h2,4-6,10-13H,1H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile?
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile has a molecular weight of 189.17 g/mol, XLogP of -2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-2-methyl-6-oxohexanenitrile is sourced from PubChem (CID 87203126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).