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

C9H15NO4 — CID 101371562

IUPAC(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCO[C@@H]1CCCN2C(=O)[C@H](O)[C@@H](O)[C@H]12
InChIInChI=1S/C9H15NO4/c1-14-5-3-2-4-10-6(5)7(11)8(12)9(10)13/h5-8,11-12H,2-4H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyRITGFLXCLLGJGT-VGRMVHKJSA-N
MW201.22 g/mol
LogP-1.27
Rot. Bonds1

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

(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 101371562) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID101371562
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCO[C@@H]1CCCN2C(=O)[C@H](O)[C@@H](O)[C@H]12
InChIInChI=1S/C9H15NO4/c1-14-5-3-2-4-10-6(5)7(11)8(12)9(10)13/h5-8,11-12H,2-4H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyRITGFLXCLLGJGT-VGRMVHKJSA-N
XLogP-1.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11435629
(1s,2r,8s,8Ar)-1,2,8-trihydroxy-5-oxo octahydroindolizine
CID 13589443
(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57385439
(1S,8R)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134939123
(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10584860
(1S,2S,8aS)-1,2-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11041160
(1R,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101722684
(3S,3aR,7aS)-3-hydroxy-1-methyl-3,3a,7,7a-tetrahydropyrano[3,2-b]pyrrole-2,6-dione
CID 53670357
(1S)-1,2,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 53927032
(1R,8S,8aR)-1,2,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 59904011
1,2,3,6,7-pentahydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 67341182
(1S)-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 67722125

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 101371562) is (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CO[C@@H]1CCCN2C(=O)[C@H](O)[C@@H](O)[C@H]12.
What is the InChIKey of (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is RITGFLXCLLGJGT-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H15NO4/c1-14-5-3-2-4-10-6(5)7(11)8(12)9(10)13/h5-8,11-12H,2-4H2,1H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 201.22 g/mol, XLogP of -1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,8aR)-1,2-dihydroxy-8-methoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 101371562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).