(5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one

C16H22NO2+ — CID 44583887

IUPAC(5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCC[NH+]2CCC[C@@H]12
InChIInChI=1S/C16H21NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,6,8,11,13,15H,3-5,7,9-10H2,1H3/p+1/t11-,13-,15+/m0/s1
InChIKeyFKYCJVGMJYUVIJ-CORIIIEPSA-O
MW260.36 g/mol
LogP0.71
Rot. Bonds2

About (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one

(5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one (PubChem CID 44583887) has the molecular formula C16H22NO2+ and a molecular weight of 260.36 g/mol. Its IUPAC name is (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one
PubChem CID44583887
Molecular FormulaC16H22NO2+
Molecular Weight260.36 g/mol
Exact Mass260.16
IUPAC Name(5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCC[NH+]2CCC[C@@H]12
InChIInChI=1S/C16H21NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,6,8,11,13,15H,3-5,7,9-10H2,1H3/p+1/t11-,13-,15+/m0/s1
InChIKeyFKYCJVGMJYUVIJ-CORIIIEPSA-O
XLogP0.71
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one (CID 44583887) is (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one is C[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCC[NH+]2CCC[C@@H]12.
What is the InChIKey of (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one?
The InChIKey is FKYCJVGMJYUVIJ-CORIIIEPSA-O. The full InChI is InChI=1S/C16H21NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,6,8,11,13,15H,3-5,7,9-10H2,1H3/p+1/t11-,13-,15+/m0/s1.
What are the key properties of (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one?
(5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one has a molecular weight of 260.36 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(8aS)-2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-carbonyl]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 44583887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).