2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile

C11H19NO3 — CID 166752494

IUPAC2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile
SMILESCO[C@]1(C)CC(C)O[C@@H](C)[C@@]1(O)CC#N
InChIInChI=1S/C11H19NO3/c1-8-7-10(3,14-4)11(13,5-6-12)9(2)15-8/h8-9,13H,5,7H2,1-4H3/t8?,9-,10+,11-/m0/s1
InChIKeyYSDORBBQMVCTID-GYIHNLGQSA-N
MW213.28 g/mol
LogP1.23
Rot. Bonds2

About 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile

2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile (PubChem CID 166752494) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile
PubChem CID166752494
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile
SMILESCO[C@]1(C)CC(C)O[C@@H](C)[C@@]1(O)CC#N
InChIInChI=1S/C11H19NO3/c1-8-7-10(3,14-4)11(13,5-6-12)9(2)15-8/h8-9,13H,5,7H2,1-4H3/t8?,9-,10+,11-/m0/s1
InChIKeyYSDORBBQMVCTID-GYIHNLGQSA-N
XLogP1.23
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile?
The IUPAC name of 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile (CID 166752494) is 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile is CO[C@]1(C)CC(C)O[C@@H](C)[C@@]1(O)CC#N.
What is the InChIKey of 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile?
The InChIKey is YSDORBBQMVCTID-GYIHNLGQSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-7-10(3,14-4)11(13,5-6-12)9(2)15-8/h8-9,13H,5,7H2,1-4H3/t8?,9-,10+,11-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile?
2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile has a molecular weight of 213.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3-hydroxy-4-methoxy-2,4,6-trimethyloxan-3-yl]acetonitrile is sourced from PubChem (CID 166752494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).