(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile

C13H23NO4 — CID 71243514

IUPAC(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile
SMILESCOC[C@@H](O)C[C@H]1O[C@H](C#N)C[C@@H](OC)C1(C)C
InChIInChI=1S/C13H23NO4/c1-13(2)11(17-4)6-10(7-14)18-12(13)5-9(15)8-16-3/h9-12,15H,5-6,8H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyJTLNKJVXQMOUDD-NNYUYHANSA-N
MW257.33 g/mol
LogP1.11
Rot. Bonds5

About (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile

(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile (PubChem CID 71243514) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile
PubChem CID71243514
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile
SMILESCOC[C@@H](O)C[C@H]1O[C@H](C#N)C[C@@H](OC)C1(C)C
InChIInChI=1S/C13H23NO4/c1-13(2)11(17-4)6-10(7-14)18-12(13)5-9(15)8-16-3/h9-12,15H,5-6,8H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyJTLNKJVXQMOUDD-NNYUYHANSA-N
XLogP1.11
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile?
The IUPAC name of (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile (CID 71243514) is (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile.
What is the SMILES notation for (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile?
The canonical SMILES for (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile is COC[C@@H](O)C[C@H]1O[C@H](C#N)C[C@@H](OC)C1(C)C.
What is the InChIKey of (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile?
The InChIKey is JTLNKJVXQMOUDD-NNYUYHANSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2)11(17-4)6-10(7-14)18-12(13)5-9(15)8-16-3/h9-12,15H,5-6,8H2,1-4H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile?
(2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-6-[(2S)-2-hydroxy-3-methoxypropyl]-4-methoxy-5,5-dimethyloxane-2-carbonitrile is sourced from PubChem (CID 71243514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).