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

C9H13NO2 — CID 130804924

IUPAC(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one
SMILESC=C1[C@H]2CCC(=O)N2CC[C@@H]1O
InChIInChI=1S/C9H13NO2/c1-6-7-2-3-9(12)10(7)5-4-8(6)11/h7-8,11H,1-5H2/t7-,8+/m1/s1
InChIKeyDCFSHFFOFYMFDQ-SFYZADRCSA-N
MW167.21 g/mol
LogP0.30
Rot. Bonds

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

(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one (PubChem CID 130804924) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one
PubChem CID130804924
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one
SMILESC=C1[C@H]2CCC(=O)N2CC[C@@H]1O
InChIInChI=1S/C9H13NO2/c1-6-7-2-3-9(12)10(7)5-4-8(6)11/h7-8,11H,1-5H2/t7-,8+/m1/s1
InChIKeyDCFSHFFOFYMFDQ-SFYZADRCSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one with MolForge

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Related Compounds

(1R,8aS)-1-hydroxy-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 131177596
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
8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 121001969
(5S,7S,8aR)-5-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130978574
(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131134273
(1Z)-1-(2-hydroxypropylidene)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 133613494

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one?
The IUPAC name of (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one (CID 130804924) is (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one?
The canonical SMILES for (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one is C=C1[C@H]2CCC(=O)N2CC[C@@H]1O.
What is the InChIKey of (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one?
The InChIKey is DCFSHFFOFYMFDQ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-7-2-3-9(12)10(7)5-4-8(6)11/h7-8,11H,1-5H2/t7-,8+/m1/s1.
What are the key properties of (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one?
(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-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 (7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 130804924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).