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

C15H22NO5+ — CID 163840194

IUPAC[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium
SMILESCOC(=O)/C=C/C1CC2(C[OH2+])OC(CCC#N)CCC2O1
InChIInChI=1S/C15H21NO5/c1-19-14(18)7-5-12-9-15(10-17)13(20-12)6-4-11(21-15)3-2-8-16/h5,7,11-13,17H,2-4,6,9-10H2,1H3/p+1/b7-5+
InChIKeyOLHHJGNNMUYQRJ-FNORWQNLSA-O
MW296.34 g/mol
LogP0.82
Rot. Bonds5

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

[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium (PubChem CID 163840194) has the molecular formula C15H22NO5+ and a molecular weight of 296.34 g/mol. Its IUPAC name is [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium.

Molecular Properties

Compound Name[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium
PubChem CID163840194
Molecular FormulaC15H22NO5+
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium
SMILESCOC(=O)/C=C/C1CC2(C[OH2+])OC(CCC#N)CCC2O1
InChIInChI=1S/C15H21NO5/c1-19-14(18)7-5-12-9-15(10-17)13(20-12)6-4-11(21-15)3-2-8-16/h5,7,11-13,17H,2-4,6,9-10H2,1H3/p+1/b7-5+
InChIKeyOLHHJGNNMUYQRJ-FNORWQNLSA-O
XLogP0.82
TPSA91.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
CID 126723100
methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
CID 74435783
methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 160684160
methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 139377391
3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 71108815
3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 143786707
[(8R,9S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 89180523
[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 139377396
ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 143786682
3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile
CID 89180525
methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
CID 101484989
3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile
CID 143786690

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium?
The IUPAC name of [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium (CID 163840194) is [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium.
What is the SMILES notation for [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium?
The canonical SMILES for [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium is COC(=O)/C=C/C1CC2(C[OH2+])OC(CCC#N)CCC2O1.
What is the InChIKey of [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium?
The InChIKey is OLHHJGNNMUYQRJ-FNORWQNLSA-O. The full InChI is InChI=1S/C15H21NO5/c1-19-14(18)7-5-12-9-15(10-17)13(20-12)6-4-11(21-15)3-2-8-16/h5,7,11-13,17H,2-4,6,9-10H2,1H3/p+1/b7-5+.
What are the key properties of [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium?
[5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium has a molecular weight of 296.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyanoethyl)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyloxidanium is sourced from PubChem (CID 163840194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).