(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol

C12H17N3O4 — CID 910163

IUPAC(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol
SMILES[O-][n+]1onc2c1CC[C@H]1N(O)[C@@H]3CCCC[C@@H]3[C@@]21O
InChIInChI=1S/C12H17N3O4/c16-12-7-3-1-2-4-8(7)14(17)10(12)6-5-9-11(12)13-19-15(9)18/h7-8,10,16-17H,1-6H2/t7-,8+,10+,12-/m0/s1
InChIKeyUCVCSJWSCKNRFP-PUJIEXKFSA-N
MW267.28 g/mol
LogP0.07
Rot. Bonds

About (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol

(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol (PubChem CID 910163) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol.

Molecular Properties

Compound Name(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol
PubChem CID910163
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol
SMILES[O-][n+]1onc2c1CC[C@H]1N(O)[C@@H]3CCCC[C@@H]3[C@@]21O
InChIInChI=1S/C12H17N3O4/c16-12-7-3-1-2-4-8(7)14(17)10(12)6-5-9-11(12)13-19-15(9)18/h7-8,10,16-17H,1-6H2/t7-,8+,10+,12-/m0/s1
InChIKeyUCVCSJWSCKNRFP-PUJIEXKFSA-N
XLogP0.07
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol with MolForge

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Related Compounds

8-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol 3-oxide
CID 2837742
8-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 658250
7-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 651882
5,5a,7,8-Tetrahydro-4H-[1,2,5]oxadiazolo[3,4-E]indole-6,8a-diol 3-oxide
CID 543256
7-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol 3-oxide
CID 2837743
(5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 768582
(5aS,8R,8aR)-6-hydroxy-8-methyl-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 791090
(5aS,7R,8aR)-6-hydroxy-7-methyl-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 791091
(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 823690
(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 913345
(5aS,8aR)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 1376764
(5aR,8R,8aS)-6-hydroxy-8-methyl-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 1376767

Frequently Asked Questions

What is the IUPAC name of (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol?
The IUPAC name of (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol (CID 910163) is (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol.
What is the SMILES notation for (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol?
The canonical SMILES for (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol is [O-][n+]1onc2c1CC[C@H]1N(O)[C@@H]3CCCC[C@@H]3[C@@]21O.
What is the InChIKey of (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol?
The InChIKey is UCVCSJWSCKNRFP-PUJIEXKFSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-12-7-3-1-2-4-8(7)14(17)10(12)6-5-9-11(12)13-19-15(9)18/h7-8,10,16-17H,1-6H2/t7-,8+,10+,12-/m0/s1.
What are the key properties of (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol?
(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol has a molecular weight of 267.28 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol is sourced from PubChem (CID 910163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).