3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile

C9H15NO4 — CID 70795442

IUPAC3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile
SMILESCC1(CCC#N)O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C9H15NO4/c1-9(3-2-4-10)8(13)7(12)6(5-11)14-9/h6-8,11-13H,2-3,5H2,1H3/t6-,7+,8?,9?/m1/s1
InChIKeyMXMQLPVDLKTEAG-DKATWDMPSA-N
MW201.22 g/mol
LogP-0.84
Rot. Bonds3

About 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile

3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile (PubChem CID 70795442) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile
PubChem CID70795442
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile
SMILESCC1(CCC#N)O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C9H15NO4/c1-9(3-2-4-10)8(13)7(12)6(5-11)14-9/h6-8,11-13H,2-3,5H2,1H3/t6-,7+,8?,9?/m1/s1
InChIKeyMXMQLPVDLKTEAG-DKATWDMPSA-N
XLogP-0.84
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,5S)-5-(hydroxymethyl)-2-(methoxymethyl)-2-methyloxolane-3,4-diol
CID 58212467
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 164603128
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
(5R)-5-(hydroxymethyl)-2-methyl-2-phenyloxolane-3,4-diol
CID 70798995
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
(2R,5R)-2-amino-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 129088013
(2R,3R,4S,5R)-2-fluoro-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 150112365
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile?
The IUPAC name of 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile (CID 70795442) is 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile.
What is the SMILES notation for 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile?
The canonical SMILES for 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile is CC1(CCC#N)O[C@H](CO)[C@H](O)C1O.
What is the InChIKey of 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile?
The InChIKey is MXMQLPVDLKTEAG-DKATWDMPSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(3-2-4-10)8(13)7(12)6(5-11)14-9/h6-8,11-13H,2-3,5H2,1H3/t6-,7+,8?,9?/m1/s1.
What are the key properties of 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile?
3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile has a molecular weight of 201.22 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile is sourced from PubChem (CID 70795442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).