3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile

C14H23NO2 — CID 143786707

IUPAC3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
SMILESCCC[C@]12CC(C)O[C@H]1CC[C@H](CCC#N)O2
InChIInChI=1S/C14H23NO2/c1-3-8-14-10-11(2)16-13(14)7-6-12(17-14)5-4-9-15/h11-13H,3-8,10H2,1-2H3/t11?,12-,13-,14-/m0/s1
InChIKeyGGJXMJFDJJJAON-LNIMBWABSA-N
MW237.34 g/mol
LogP3.19
Rot. Bonds4

About 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile

3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile (PubChem CID 143786707) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
PubChem CID143786707
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
SMILESCCC[C@]12CC(C)O[C@H]1CC[C@H](CCC#N)O2
InChIInChI=1S/C14H23NO2/c1-3-8-14-10-11(2)16-13(14)7-6-12(17-14)5-4-9-15/h11-13H,3-8,10H2,1-2H3/t11?,12-,13-,14-/m0/s1
InChIKeyGGJXMJFDJJJAON-LNIMBWABSA-N
XLogP3.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The IUPAC name of 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile (CID 143786707) is 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile.
What is the SMILES notation for 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The canonical SMILES for 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile is CCC[C@]12CC(C)O[C@H]1CC[C@H](CCC#N)O2.
What is the InChIKey of 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The InChIKey is GGJXMJFDJJJAON-LNIMBWABSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-8-14-10-11(2)16-13(14)7-6-12(17-14)5-4-9-15/h11-13H,3-8,10H2,1-2H3/t11?,12-,13-,14-/m0/s1.
What are the key properties of 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile has a molecular weight of 237.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile is sourced from PubChem (CID 143786707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).