3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile

C14H19NO4 — CID 88566890

IUPAC3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
SMILESN#CCCC1CCC2OC(/C=C/C=O)CC2(CO)O1
InChIInChI=1S/C14H19NO4/c15-7-1-3-11-5-6-13-14(10-17,19-11)9-12(18-13)4-2-8-16/h2,4,8,11-13,17H,1,3,5-6,9-10H2/b4-2+
InChIKeyZAUWKBNRBFLNMG-DUXPYHPUSA-N
MW265.31 g/mol
LogP1.11
Rot. Bonds5

About 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile

3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile (PubChem CID 88566890) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
PubChem CID88566890
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
SMILESN#CCCC1CCC2OC(/C=C/C=O)CC2(CO)O1
InChIInChI=1S/C14H19NO4/c15-7-1-3-11-5-6-13-14(10-17,19-11)9-12(18-13)4-2-8-16/h2,4,8,11-13,17H,1,3,5-6,9-10H2/b4-2+
InChIKeyZAUWKBNRBFLNMG-DUXPYHPUSA-N
XLogP1.11
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The IUPAC name of 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile (CID 88566890) is 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile.
What is the SMILES notation for 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The canonical SMILES for 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile is N#CCCC1CCC2OC(/C=C/C=O)CC2(CO)O1.
What is the InChIKey of 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
The InChIKey is ZAUWKBNRBFLNMG-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H19NO4/c15-7-1-3-11-5-6-13-14(10-17,19-11)9-12(18-13)4-2-8-16/h2,4,8,11-13,17H,1,3,5-6,9-10H2/b4-2+.
What are the key properties of 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile?
3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile has a molecular weight of 265.31 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 3-[3a-(hydroxymethyl)-2-[(E)-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile is sourced from PubChem (CID 88566890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).