(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one

C25H42NO+ — CID 6712614

IUPAC(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one
SMILESCC(C)=CCC[C@@H](C)C=CC=C(C)C(=O)CC[C@@H]1CC[N@+]2(C)CCCC[C@H]12
InChIInChI=1S/C25H42NO/c1-20(2)10-8-11-21(3)12-9-13-22(4)25(27)16-15-23-17-19-26(5)18-7-6-14-24(23)26/h9-10,12-13,21,23-24H,6-8,11,14-19H2,1-5H3/q+1/t21-,23-,24-,26+/m1/s1
InChIKeyXVHGEQZLPUATNX-APJZGJRSSA-N
MW372.62 g/mol
LogP6.24
Rot. Bonds9

About (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one

(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one (PubChem CID 6712614) has the molecular formula C25H42NO+ and a molecular weight of 372.62 g/mol. Its IUPAC name is (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one.

Molecular Properties

Compound Name(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one
PubChem CID6712614
Molecular FormulaC25H42NO+
Molecular Weight372.62 g/mol
Exact Mass372.33
IUPAC Name(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one
SMILESCC(C)=CCC[C@@H](C)C=CC=C(C)C(=O)CC[C@@H]1CC[N@+]2(C)CCCC[C@H]12
InChIInChI=1S/C25H42NO/c1-20(2)10-8-11-21(3)12-9-13-22(4)25(27)16-15-23-17-19-26(5)18-7-6-14-24(23)26/h9-10,12-13,21,23-24H,6-8,11,14-19H2,1-5H3/q+1/t21-,23-,24-,26+/m1/s1
InChIKeyXVHGEQZLPUATNX-APJZGJRSSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one?
The IUPAC name of (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one (CID 6712614) is (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one.
What is the SMILES notation for (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one?
The canonical SMILES for (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one is CC(C)=CCC[C@@H](C)C=CC=C(C)C(=O)CC[C@@H]1CC[N@+]2(C)CCCC[C@H]12.
What is the InChIKey of (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one?
The InChIKey is XVHGEQZLPUATNX-APJZGJRSSA-N. The full InChI is InChI=1S/C25H42NO/c1-20(2)10-8-11-21(3)12-9-13-22(4)25(27)16-15-23-17-19-26(5)18-7-6-14-24(23)26/h9-10,12-13,21,23-24H,6-8,11,14-19H2,1-5H3/q+1/t21-,23-,24-,26+/m1/s1.
What are the key properties of (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one?
(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one has a molecular weight of 372.62 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one is sourced from PubChem (CID 6712614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).