(7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C14H17NO2 — CID 101464498

IUPAC(7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@H]2[C@@H](O)[C@@H](c3ccccc3)CCN12
InChIInChI=1S/C14H17NO2/c16-13-7-6-12-14(17)11(8-9-15(12)13)10-4-2-1-3-5-10/h1-5,11-12,14,17H,6-9H2/t11-,12+,14+/m1/s1
InChIKeyLOIRDBWJEBBJLX-DYEKYZERSA-N
MW231.29 g/mol
LogP1.53
Rot. Bonds1

About (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 101464498) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID101464498
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@H]2[C@@H](O)[C@@H](c3ccccc3)CCN12
InChIInChI=1S/C14H17NO2/c16-13-7-6-12-14(17)11(8-9-15(12)13)10-4-2-1-3-5-10/h1-5,11-12,14,17H,6-9H2/t11-,12+,14+/m1/s1
InChIKeyLOIRDBWJEBBJLX-DYEKYZERSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-5-((S)-1-Hydroxy-3-p-tolyl-prop-2-ynyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397756
(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-prop-2-ynyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397794
(4R,5R)-5-[(S)-3-(4-Fluoro-phenyl)-1-hydroxy-prop-2-ynyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397919
(4R,5R)-5-[(S)-3-(2-Fluoro-phenyl)-1-hydroxy-prop-2-ynyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397973
(4R,5R)-5-((S)-Hydroxy-phenyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 13825991
(4R,5R)-5-[(E)-(S)-3-(4-Fluoro-phenyl)-1-hydroxy-allyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397798
(4R,5R)-5-((S)-Hydroxy-m-tolyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397897
(4R,5R)-5-((S)-Hydroxy-p-tolyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397902
(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397916
(4R,5R)-5-[(S)-3-(4-Fluoro-phenyl)-1-hydroxy-propyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397917
(4R,5R)-5-((S)-1-Hydroxy-2,2-dimethyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397735
1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
CID 118738658

Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 101464498) is (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1CC[C@H]2[C@@H](O)[C@@H](c3ccccc3)CCN12.
What is the InChIKey of (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is LOIRDBWJEBBJLX-DYEKYZERSA-N. The full InChI is InChI=1S/C14H17NO2/c16-13-7-6-12-14(17)11(8-9-15(12)13)10-4-2-1-3-5-10/h1-5,11-12,14,17H,6-9H2/t11-,12+,14+/m1/s1.
What are the key properties of (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 231.29 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 101464498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).