(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C10H15NO2 — CID 131134273

IUPAC(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=C[C@H]1CN2C(=O)CC[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H15NO2/c1-2-7-6-11-8(5-9(7)12)3-4-10(11)13/h2,7-9,12H,1,3-6H2/t7-,8+,9-/m0/s1
InChIKeyYTFJCTWDFQNVQO-YIZRAAEISA-N
MW181.23 g/mol
LogP0.54
Rot. Bonds1

About (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 131134273) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID131134273
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=C[C@H]1CN2C(=O)CC[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H15NO2/c1-2-7-6-11-8(5-9(7)12)3-4-10(11)13/h2,7-9,12H,1,3-6H2/t7-,8+,9-/m0/s1
InChIKeyYTFJCTWDFQNVQO-YIZRAAEISA-N
XLogP0.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7S,8S,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11255772
(5R,6R,7S,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11288188
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130361047
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;sulfane
CID 157632390
(5R,6R,7S,8S,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11242181
(5S,6S,7R,8S,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11347886
(5S,6S,7R,8R,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11370723
(5S,6S,7R,8R,8aS)-6-ethenyl-8-ethyl-7-hydroxy-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11379738
(5R,6R,7S,8R,8aS)-8-ethyl-7-hydroxy-5-propyl-6-(1-trimethylsilylethenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11472772
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
(7S,8aR)-7-hydroxy-8-methylidene-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 130804924

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 131134273) is (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C=C[C@H]1CN2C(=O)CC[C@@H]2C[C@@H]1O.
What is the InChIKey of (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is YTFJCTWDFQNVQO-YIZRAAEISA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-7-6-11-8(5-9(7)12)3-4-10(11)13/h2,7-9,12H,1,3-6H2/t7-,8+,9-/m0/s1.
What are the key properties of (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 181.23 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8aR)-6-ethenyl-7-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 131134273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).