(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol

C9H17NO3 — CID 11183076

IUPAC(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
SMILESO[C@@H]1[C@@H](O)[C@H]2CCCCN2C[C@H]1O
InChIInChI=1S/C9H17NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h6-9,11-13H,1-5H2/t6-,7-,8+,9+/m1/s1
InChIKeyMBSUOCBPGKTHFN-HXFLIBJXSA-N
MW187.24 g/mol
LogP-1.06
Rot. Bonds

About (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol

(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol (PubChem CID 11183076) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
PubChem CID11183076
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
SMILESO[C@@H]1[C@@H](O)[C@H]2CCCCN2C[C@H]1O
InChIInChI=1S/C9H17NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h6-9,11-13H,1-5H2/t6-,7-,8+,9+/m1/s1
InChIKeyMBSUOCBPGKTHFN-HXFLIBJXSA-N
XLogP-1.06
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol?
The IUPAC name of (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol (CID 11183076) is (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol?
The canonical SMILES for (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol is O[C@@H]1[C@@H](O)[C@H]2CCCCN2C[C@H]1O.
What is the InChIKey of (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol?
The InChIKey is MBSUOCBPGKTHFN-HXFLIBJXSA-N. The full InChI is InChI=1S/C9H17NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h6-9,11-13H,1-5H2/t6-,7-,8+,9+/m1/s1.
What are the key properties of (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol?
(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol has a molecular weight of 187.24 g/mol, XLogP of -1.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol is sourced from PubChem (CID 11183076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).