(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one

C9H13NO2 — CID 131177596

IUPAC(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESC=C1C(=O)N2CCCC[C@H]2[C@@H]1O
InChIInChI=1S/C9H13NO2/c1-6-8(11)7-4-2-3-5-10(7)9(6)12/h7-8,11H,1-5H2/t7-,8+/m0/s1
InChIKeyIPOPMJTYOWLUMQ-JGVFFNPUSA-N
MW167.21 g/mol
LogP0.30
Rot. Bonds

About (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one

(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 131177596) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID131177596
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESC=C1C(=O)N2CCCC[C@H]2[C@@H]1O
InChIInChI=1S/C9H13NO2/c1-6-8(11)7-4-2-3-5-10(7)9(6)12/h7-8,11H,1-5H2/t7-,8+/m0/s1
InChIKeyIPOPMJTYOWLUMQ-JGVFFNPUSA-N
XLogP0.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-6-methylidene-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 300238
(8aS)-1-hydroxy-6-methylidene-1,2,5,7,8,8a-hexahydroindolizin-3-one
CID 131864420
7-Hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 12729981
5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 13487664
1-Hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 86237805
(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 130804924
(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130978574

Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 131177596) is (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one is C=C1C(=O)N2CCCC[C@H]2[C@@H]1O.
What is the InChIKey of (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is IPOPMJTYOWLUMQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-8(11)7-4-2-3-5-10(7)9(6)12/h7-8,11H,1-5H2/t7-,8+/m0/s1.
What are the key properties of (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one?
(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 131177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).