(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol

C12H23NO — CID 101119479

IUPAC(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
SMILESCCCC[C@@H]1CC[C@@H]2CC[C@H](O)CN12
InChIInChI=1S/C12H23NO/c1-2-3-4-10-5-6-11-7-8-12(14)9-13(10)11/h10-12,14H,2-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyQMDJDFGADAWBSO-UTUOFQBUSA-N
MW197.32 g/mol
LogP2.16
Rot. Bonds3

About (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol

(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol (PubChem CID 101119479) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol.

Molecular Properties

Compound Name(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
PubChem CID101119479
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
SMILESCCCC[C@@H]1CC[C@@H]2CC[C@H](O)CN12
InChIInChI=1S/C12H23NO/c1-2-3-4-10-5-6-11-7-8-12(14)9-13(10)11/h10-12,14H,2-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyQMDJDFGADAWBSO-UTUOFQBUSA-N
XLogP2.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol with MolForge

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Related Compounds

7-Deoxycastanospermine
CID 125391
(1R,8aS)-octahydroindolizin-1-ol
CID 11182655
Octahydroindolizine-1,2-diol
CID 4361605
Octahydroindolizin-2-ol
CID 71757276
(+)-(1S,8aS)-1-hydroxyindolizidine
CID 11051756
Lentiginosine
CID 130407
(1S,2S,8aS)-Octahydroindolizine-1,2-diol
CID 442645
Octahydro-7-indolizinol
CID 22056626
(1R,8aS)-octahydroindolizin-1-ol(1+)
CID 51534492
(1S,8aS)-octahydroindolizin-1-ol
CID 51534493
N-Methylpseudoconhydrine
CID 11051917
2-Epilentiginosine
CID 11084135

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol?
The IUPAC name of (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol (CID 101119479) is (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol.
What is the SMILES notation for (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol?
The canonical SMILES for (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol is CCCC[C@@H]1CC[C@@H]2CC[C@H](O)CN12.
What is the InChIKey of (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol?
The InChIKey is QMDJDFGADAWBSO-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-4-10-5-6-11-7-8-12(14)9-13(10)11/h10-12,14H,2-9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol?
(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol has a molecular weight of 197.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol is sourced from PubChem (CID 101119479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).