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

C14H23NO3 — CID 71108815

IUPAC3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
SMILESCCCC1CC2(CO)OC(CCC#N)CCC2O1
InChIInChI=1S/C14H23NO3/c1-2-4-12-9-14(10-16)13(17-12)7-6-11(18-14)5-3-8-15/h11-13,16H,2-7,9-10H2,1H3
InChIKeyVUVZPHQMNWCSQE-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.16
Rot. Bonds5

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

3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile (PubChem CID 71108815) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
PubChem CID71108815
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
SMILESCCCC1CC2(CO)OC(CCC#N)CCC2O1
InChIInChI=1S/C14H23NO3/c1-2-4-12-9-14(10-16)13(17-12)7-6-11(18-14)5-3-8-15/h11-13,16H,2-7,9-10H2,1H3
InChIKeyVUVZPHQMNWCSQE-UHFFFAOYSA-N
XLogP2.16
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-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

Frequently Asked Questions

What is the IUPAC name of 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The IUPAC name of 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile (CID 71108815) is 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile.
What is the SMILES notation for 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The canonical SMILES for 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile is CCCC1CC2(CO)OC(CCC#N)CCC2O1.
What is the InChIKey of 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The InChIKey is VUVZPHQMNWCSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-4-12-9-14(10-16)13(17-12)7-6-11(18-14)5-3-8-15/h11-13,16H,2-7,9-10H2,1H3.
What are the key properties of 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile has a molecular weight of 253.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile is sourced from PubChem (CID 71108815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).