(7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol

C9H17NO2 — CID 11412640

IUPAC(7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol
SMILESC[C@@]1(O)[C@@H]2CCCN2CC[C@@H]1O
InChIInChI=1S/C9H17NO2/c1-9(12)7-3-2-5-10(7)6-4-8(9)11/h7-8,11-12H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyASLQTEMVKGWSDF-XHNCKOQMSA-N
MW171.24 g/mol
LogP-0.03
Rot. Bonds

About (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol

(7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol (PubChem CID 11412640) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol.

Molecular Properties

Compound Name(7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol
PubChem CID11412640
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol
SMILESC[C@@]1(O)[C@@H]2CCCN2CC[C@@H]1O
InChIInChI=1S/C9H17NO2/c1-9(12)7-3-2-5-10(7)6-4-8(9)11/h7-8,11-12H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyASLQTEMVKGWSDF-XHNCKOQMSA-N
XLogP-0.03
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol with MolForge

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Related Compounds

Swainsonine
CID 51683
Octahydroindolizine-1,2,8-triol
CID 5363
(1R,2S,8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 11084361
(6S,7R,8R,8aR)-8a-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-6,7,8-triol
CID 122191253
(1R,2S,6R,8S,8aS)-6-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 24180521
(1R,2S,6S,7S,8R,8aR)-6-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-1,2,6,7,8-pentol
CID 24778343
(6R,7R,8R,8aR)-8a-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-6,7,8-triol
CID 122191251
(6S,7R,8R,8aS)-8a-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-6,7,8-triol
CID 122191252
(1S,2R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 11062890
Tridolgosir Hydrochloride
CID 9837203
(1s,2r,8s,8Ar)-1,2,8-trihydroxyoctahydroindolizine
CID 11019343
(1R,2S,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 11217526

Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol?
The IUPAC name of (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol (CID 11412640) is (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol.
What is the SMILES notation for (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol?
The canonical SMILES for (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol is C[C@@]1(O)[C@@H]2CCCN2CC[C@@H]1O.
What is the InChIKey of (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol?
The InChIKey is ASLQTEMVKGWSDF-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(12)7-3-2-5-10(7)6-4-8(9)11/h7-8,11-12H,2-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol?
(7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol has a molecular weight of 171.24 g/mol, XLogP of -0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aS)-8-methyl-2,3,5,6,7,8a-hexahydro-1H-indolizine-7,8-diol is sourced from PubChem (CID 11412640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).