2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol

C9H15NO3 — CID 20821668

IUPAC2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol
SMILESOC1CN2CCC=CC2C(O)C1O
InChIInChI=1S/C9H15NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h1,3,6-9,11-13H,2,4-5H2
InChIKeyGOHAECJNRKPGAN-UHFFFAOYSA-N
MW185.22 g/mol
LogP-1.29
Rot. Bonds

About 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol

2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol (PubChem CID 20821668) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol.

Molecular Properties

Compound Name2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol
PubChem CID20821668
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol
SMILESOC1CN2CCC=CC2C(O)C1O
InChIInChI=1S/C9H15NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h1,3,6-9,11-13H,2,4-5H2
InChIKeyGOHAECJNRKPGAN-UHFFFAOYSA-N
XLogP-1.29
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 85195122
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol
CID 46862440
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
(1S,2S,6R,7R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
CID 89102266
(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine
CID 11173191
(6R,7S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 11401041
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
(1R,6S,7R,8R,8aS)-1-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 10845389
(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol
CID 100979534

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol?
The IUPAC name of 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol (CID 20821668) is 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol.
What is the SMILES notation for 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol?
The canonical SMILES for 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol is OC1CN2CCC=CC2C(O)C1O.
What is the InChIKey of 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol?
The InChIKey is GOHAECJNRKPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h1,3,6-9,11-13H,2,4-5H2.
What are the key properties of 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol?
2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol has a molecular weight of 185.22 g/mol, XLogP of -1.29, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol is sourced from PubChem (CID 20821668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).