[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone

C16H19NO2 — CID 46880270

IUPAC[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone
SMILESCc1cccc(O)c1C(=O)C1=CCCN2CCC[C@@H]12
InChIInChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m0/s1
InChIKeyKNSLYJICIDVPEX-ZDUSSCGKSA-N
MW257.33 g/mol
LogP2.68
Rot. Bonds2

About [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone

[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone (PubChem CID 46880270) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone
PubChem CID46880270
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone
SMILESCc1cccc(O)c1C(=O)C1=CCCN2CCC[C@@H]12
InChIInChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m0/s1
InChIKeyKNSLYJICIDVPEX-ZDUSSCGKSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone?
The IUPAC name of [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone (CID 46880270) is [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone.
What is the SMILES notation for [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone?
The canonical SMILES for [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone is Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@@H]12.
What is the InChIKey of [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone?
The InChIKey is KNSLYJICIDVPEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone?
[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone has a molecular weight of 257.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone is sourced from PubChem (CID 46880270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).