(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C21H35N — CID 134951821

IUPAC(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC=CCCC/C=C/[C@H]1CC[C@@H]2[C@@H](C)C[C@H](C)[C@@H](CC(=C)C)N21
InChIInChI=1S/C21H35N/c1-6-7-8-9-10-11-19-12-13-20-17(4)15-18(5)21(22(19)20)14-16(2)3/h6,10-11,17-21H,1-2,7-9,12-15H2,3-5H3/b11-10+/t17-,18-,19-,20+,21+/m0/s1
InChIKeyIVOZXSPDTRSGOW-SWMJAAJXSA-N
MW301.52 g/mol
LogP5.74
Rot. Bonds7

About (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 134951821) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID134951821
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC=CCCC/C=C/[C@H]1CC[C@@H]2[C@@H](C)C[C@H](C)[C@@H](CC(=C)C)N21
InChIInChI=1S/C21H35N/c1-6-7-8-9-10-11-19-12-13-20-17(4)15-18(5)21(22(19)20)14-16(2)3/h6,10-11,17-21H,1-2,7-9,12-15H2,3-5H3/b11-10+/t17-,18-,19-,20+,21+/m0/s1
InChIKeyIVOZXSPDTRSGOW-SWMJAAJXSA-N
XLogP5.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 134951821) is (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is C=CCCC/C=C/[C@H]1CC[C@@H]2[C@@H](C)C[C@H](C)[C@@H](CC(=C)C)N21.
What is the InChIKey of (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is IVOZXSPDTRSGOW-SWMJAAJXSA-N. The full InChI is InChI=1S/C21H35N/c1-6-7-8-9-10-11-19-12-13-20-17(4)15-18(5)21(22(19)20)14-16(2)3/h6,10-11,17-21H,1-2,7-9,12-15H2,3-5H3/b11-10+/t17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 301.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 134951821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).