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

C9H15NO2 — CID 90316058

IUPAC(2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H]1CC[C@@H]2C[C@H](O)C(=O)N2C1
InChIInChI=1S/C9H15NO2/c1-6-2-3-7-4-8(11)9(12)10(7)5-6/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeySOXMJTLXQKOPPH-PRJMDXOYSA-N
MW169.22 g/mol
LogP0.38
Rot. Bonds

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

(2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 90316058) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID90316058
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H]1CC[C@@H]2C[C@H](O)C(=O)N2C1
InChIInChI=1S/C9H15NO2/c1-6-2-3-7-4-8(11)9(12)10(7)5-6/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeySOXMJTLXQKOPPH-PRJMDXOYSA-N
XLogP0.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 90316058) is (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@@H]1CC[C@@H]2C[C@H](O)C(=O)N2C1.
What is the InChIKey of (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is SOXMJTLXQKOPPH-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-2-3-7-4-8(11)9(12)10(7)5-6/h6-8,11H,2-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8aR)-2-hydroxy-6-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 90316058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).