(1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol

C8H16NO4+ — CID 24916955

IUPAC(1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)C[NH+]2CC[C@H](O)[C@H]12
InChIInChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1
InChIKeyJDVVGAQPNNXQDW-TVNFTVLESA-O
MW190.22 g/mol
LogP-3.90
Rot. Bonds

About (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol

(1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol (PubChem CID 24916955) has the molecular formula C8H16NO4+ and a molecular weight of 190.22 g/mol. Its IUPAC name is (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol.

Molecular Properties

Compound Name(1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol
PubChem CID24916955
Molecular FormulaC8H16NO4+
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name(1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol
SMILESO[C@H]1[C@H](O)[C@@H](O)C[NH+]2CC[C@H](O)[C@H]12
InChIInChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1
InChIKeyJDVVGAQPNNXQDW-TVNFTVLESA-O
XLogP-3.90
TPSA85.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-3.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol?
The IUPAC name of (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol (CID 24916955) is (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol.
What is the SMILES notation for (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol?
The canonical SMILES for (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol is O[C@H]1[C@H](O)[C@@H](O)C[NH+]2CC[C@H](O)[C@H]12.
What is the InChIKey of (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol?
The InChIKey is JDVVGAQPNNXQDW-TVNFTVLESA-O. The full InChI is InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1.
What are the key properties of (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol?
(1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol has a molecular weight of 190.22 g/mol, XLogP of -3.90, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol is sourced from PubChem (CID 24916955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).