methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate

C16H23NO5 — CID 74435783

IUPACmethyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
SMILESCOC(=O)C=CC1CC2(CO)OC(CC(C)C#N)CCC2O1
InChIInChI=1S/C16H23NO5/c1-11(9-17)7-12-3-5-14-16(10-18,22-12)8-13(21-14)4-6-15(19)20-2/h4,6,11-14,18H,3,5,7-8,10H2,1-2H3
InChIKeyIKBOKNUXODLFIO-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.33
Rot. Bonds5

About methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate

methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate (PubChem CID 74435783) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
PubChem CID74435783
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
SMILESCOC(=O)C=CC1CC2(CO)OC(CC(C)C#N)CCC2O1
InChIInChI=1S/C16H23NO5/c1-11(9-17)7-12-3-5-14-16(10-18,22-12)8-13(21-14)4-6-15(19)20-2/h4,6,11-14,18H,3,5,7-8,10H2,1-2H3
InChIKeyIKBOKNUXODLFIO-UHFFFAOYSA-N
XLogP1.33
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
[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
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
(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile
CID 118183662
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
[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
CID 88555846
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
[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate
CID 89489140
(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 88555854
2-[(2R,3aR,5R,7aS)-2-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
CID 126723079
methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
CID 101484989
methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 88555835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
The IUPAC name of 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) is methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate is COC(=O)C=CC1CC2(CO)OC(CC(C)C#N)CCC2O1.
What is the InChIKey of methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
The InChIKey is IKBOKNUXODLFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(9-17)7-12-3-5-14-16(10-18,22-12)8-13(21-14)4-6-15(19)20-2/h4,6,11-14,18H,3,5,7-8,10H2,1-2H3.
What are the key properties of methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate?
methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate has a molecular weight of 309.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate is sourced from PubChem (CID 74435783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).