(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one

C16H23NO2 — CID 163105591

IUPAC(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC=CC(=O)[C@@H]1C(=O)[C@@H]1CCCN2CCC[C@@H]12
InChIInChI=1S/C16H23NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,8,11-13,15H,3-7,9-10H2,1H3/t11-,12+,13-,15+/m0/s1
InChIKeyPVKYIBHVAJSUIB-SFDCQRBFSA-N
MW261.36 g/mol
LogP2.21
Rot. Bonds2

About (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one

(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one (PubChem CID 163105591) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one
PubChem CID163105591
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one
SMILESC[C@H]1CC=CC(=O)[C@@H]1C(=O)[C@@H]1CCCN2CCC[C@@H]12
InChIInChI=1S/C16H23NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,8,11-13,15H,3-7,9-10H2,1H3/t11-,12+,13-,15+/m0/s1
InChIKeyPVKYIBHVAJSUIB-SFDCQRBFSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 6477929
(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
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CID 499710
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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one (CID 163105591) is (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one is C[C@H]1CC=CC(=O)[C@@H]1C(=O)[C@@H]1CCCN2CCC[C@@H]12.
What is the InChIKey of (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one?
The InChIKey is PVKYIBHVAJSUIB-SFDCQRBFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,8,11-13,15H,3-7,9-10H2,1H3/t11-,12+,13-,15+/m0/s1.
What are the key properties of (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one?
(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one has a molecular weight of 261.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 163105591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).