[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol

C32H58N3O4+ — CID 159943552

IUPAC[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol
SMILESCC(=O)O[C@@H]1C[C@H]2CCCN2C(C)(C)C1.CC1(C)CC(O)CC2CCCN21.CC1(C)C[C@@H](O)C[C@@H]2C[CH+]CN21
InChIInChI=1S/C12H21NO2.C10H19NO.C10H18NO/c1-9(14)15-11-7-10-5-4-6-13(10)12(2,3)8-11;2*1-10(2)7-9(12)6-8-4-3-5-11(8)10/h10-11H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3;3,8-9,12H,4-7H2,1-2H3/q;;+1/t10-,11-;;8-,9-/m1.0/s1
InChIKeyOBEUSJBOUNFGGQ-RBLCQXKWSA-N
MW548.83 g/mol
LogP4.54
Rot. Bonds1

About [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol

[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol (PubChem CID 159943552) has the molecular formula C32H58N3O4+ and a molecular weight of 548.83 g/mol. Its IUPAC name is [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol.

Molecular Properties

Compound Name[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol
PubChem CID159943552
Molecular FormulaC32H58N3O4+
Molecular Weight548.83 g/mol
Exact Mass548.44
IUPAC Name[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol
SMILESCC(=O)O[C@@H]1C[C@H]2CCCN2C(C)(C)C1.CC1(C)CC(O)CC2CCCN21.CC1(C)C[C@@H](O)C[C@@H]2C[CH+]CN21
InChIInChI=1S/C12H21NO2.C10H19NO.C10H18NO/c1-9(14)15-11-7-10-5-4-6-13(10)12(2,3)8-11;2*1-10(2)7-9(12)6-8-4-3-5-11(8)10/h10-11H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3;3,8-9,12H,4-7H2,1-2H3/q;;+1/t10-,11-;;8-,9-/m1.0/s1
InChIKeyOBEUSJBOUNFGGQ-RBLCQXKWSA-N
XLogP4.54
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.83
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol?
The IUPAC name of [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol (CID 159943552) is [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol.
What is the SMILES notation for [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol?
The canonical SMILES for [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol is CC(=O)O[C@@H]1C[C@H]2CCCN2C(C)(C)C1.CC1(C)CC(O)CC2CCCN21.CC1(C)C[C@@H](O)C[C@@H]2C[CH+]CN21.
What is the InChIKey of [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol?
The InChIKey is OBEUSJBOUNFGGQ-RBLCQXKWSA-N. The full InChI is InChI=1S/C12H21NO2.C10H19NO.C10H18NO/c1-9(14)15-11-7-10-5-4-6-13(10)12(2,3)8-11;2*1-10(2)7-9(12)6-8-4-3-5-11(8)10/h10-11H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3;3,8-9,12H,4-7H2,1-2H3/q;;+1/t10-,11-;;8-,9-/m1.0/s1.
What are the key properties of [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol?
[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol has a molecular weight of 548.83 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate;(7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-ylium-7-ol;5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-ol is sourced from PubChem (CID 159943552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).