(8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one

C9H13NO3 — CID 132822150

IUPAC(8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
SMILESCC1=C[C@]2(O)[C@H](O)CCCN2C1=O
InChIInChI=1S/C9H13NO3/c1-6-5-9(13)7(11)3-2-4-10(9)8(6)12/h5,7,11,13H,2-4H2,1H3/t7-,9+/m1/s1
InChIKeyJOQPEGZWUNQDDB-APPZFPTMSA-N
MW183.21 g/mol
LogP-0.38
Rot. Bonds

About (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one

(8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one (PubChem CID 132822150) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one.

Molecular Properties

Compound Name(8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
PubChem CID132822150
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
SMILESCC1=C[C@]2(O)[C@H](O)CCCN2C1=O
InChIInChI=1S/C9H13NO3/c1-6-5-9(13)7(11)3-2-4-10(9)8(6)12/h5,7,11,13H,2-4H2,1H3/t7-,9+/m1/s1
InChIKeyJOQPEGZWUNQDDB-APPZFPTMSA-N
XLogP-0.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8a-hydroxy-7-methylidene-6,8-dihydro-5H-indolizin-3-one
CID 10797118
(8aR)-8a-hydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
CID 132822149
(7R,8aR)-7,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
CID 132822151

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one?
The IUPAC name of (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one (CID 132822150) is (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one.
What is the SMILES notation for (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one?
The canonical SMILES for (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one is CC1=C[C@]2(O)[C@H](O)CCCN2C1=O.
What is the InChIKey of (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one?
The InChIKey is JOQPEGZWUNQDDB-APPZFPTMSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-5-9(13)7(11)3-2-4-10(9)8(6)12/h5,7,11,13H,2-4H2,1H3/t7-,9+/m1/s1.
What are the key properties of (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one?
(8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one has a molecular weight of 183.21 g/mol, XLogP of -0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-8,8a-dihydroxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one is sourced from PubChem (CID 132822150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).