(4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one

C17H25NO2 — CID 86277855

IUPAC(4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one
SMILESC=CC[C@@H](C1=C2CCCN2CCC1)[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C17H25NO2/c1-3-6-14(17-12(2)11-16(19)20-17)13-7-4-9-18-10-5-8-15(13)18/h3,12,14,17H,1,4-11H2,2H3/t12-,14+,17-/m1/s1
InChIKeyXZEGKROVJUHLDH-HACGYAERSA-N
MW275.39 g/mol
LogP3.27
Rot. Bonds4

About (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one

(4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one (PubChem CID 86277855) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one
PubChem CID86277855
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one
SMILESC=CC[C@@H](C1=C2CCCN2CCC1)[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C17H25NO2/c1-3-6-14(17-12(2)11-16(19)20-17)13-7-4-9-18-10-5-8-15(13)18/h3,12,14,17H,1,4-11H2,2H3/t12-,14+,17-/m1/s1
InChIKeyXZEGKROVJUHLDH-HACGYAERSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aS,8aS,9Z,9aS)-1-methyl-9-[2-(1,5,5-trimethylpyrrolidin-2-yl)ethylidene]-1,3a,5,6,7,8,8a,9a-octahydrobenzo[f][2]benzofuran-3-one
CID 44392974
(1S,3aS,8aS,9Z,9aS)-9-[2-(1-ethyl-5,5-dimethylpyrrolidin-2-yl)ethylidene]-1-methyl-1,3a,5,6,7,8,8a,9a-octahydrobenzo[f][2]benzofuran-3-one
CID 44392978
(1S,3aS,8aS,9Z,9aS)-1-methyl-9-[2-(1,1,5,5-tetramethylpyrrolidin-1-ium-2-yl)ethylidene]-1,3a,5,6,7,8,8a,9a-octahydrobenzo[f][2]benzofuran-3-one iodide
CID 44392983
(3S,3aR,4R,4aS,8aR,9aS)-4-[(S)-1-Hydroxy-2-(1,5,5-trimethyl-pyrrolidin-2-yl)-ethyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one; iodide
CID 44392984
3H-Naphtho[2,3-b]furan-2-one, 5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3a,5,6,7,8,8a,9,9a-octahydro-
CID 3576077
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16398253
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11874678
ethyl 7-[(1R,5R)-5-oct-1-enyl-2-pyrrolidin-1-ylcyclopent-2-en-1-yl]heptanoate
CID 68121789
ethyl 7-[(1R,5R)-5-[(E)-oct-1-enyl]-2-pyrrolidin-1-ylcyclopent-2-en-1-yl]heptanoate
CID 88825258
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7082782

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one?
The IUPAC name of (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one (CID 86277855) is (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one is C=CC[C@@H](C1=C2CCCN2CCC1)[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one?
The InChIKey is XZEGKROVJUHLDH-HACGYAERSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-6-14(17-12(2)11-16(19)20-17)13-7-4-9-18-10-5-8-15(13)18/h3,12,14,17H,1,4-11H2,2H3/t12-,14+,17-/m1/s1.
What are the key properties of (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one?
(4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1S)-1-(1,2,3,5,6,7-hexahydroindolizin-8-yl)but-3-enyl]-4-methyloxolan-2-one is sourced from PubChem (CID 86277855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).