(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

C9H13N3O4 — CID 791091

IUPAC(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
SMILESC[C@@H]1C[C@]2(O)c3no[n+]([O-])c3CC[C@@H]2N1O
InChIInChI=1S/C9H13N3O4/c1-5-4-9(13)7(11(5)14)3-2-6-8(9)10-16-12(6)15/h5,7,13-14H,2-4H2,1H3/t5-,7+,9-/m1/s1
InChIKeyNSIBDLLGOLJQBW-XZKCWBSRSA-N
MW227.22 g/mol
LogP-0.71
Rot. Bonds

About (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

(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 (PubChem CID 791091) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID791091
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(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
SMILESC[C@@H]1C[C@]2(O)c3no[n+]([O-])c3CC[C@@H]2N1O
InChIInChI=1S/C9H13N3O4/c1-5-4-9(13)7(11(5)14)3-2-6-8(9)10-16-12(6)15/h5,7,13-14H,2-4H2,1H3/t5-,7+,9-/m1/s1
InChIKeyNSIBDLLGOLJQBW-XZKCWBSRSA-N
XLogP-0.71
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
CID 2837739
6,8a-Dihydroxy-8-methyl-4,5,6,7,8,8a-hexahydropyrrolo[2,3-e]-2,1,3-benzoxadiazole 3-oxide
CID 129787609
(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,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 823690
(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
(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 913345

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@]2(O)c3no[n+]([O-])c3CC[C@@H]2N1O.
What is the InChIKey of (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?
The InChIKey is NSIBDLLGOLJQBW-XZKCWBSRSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5-4-9(13)7(11(5)14)3-2-6-8(9)10-16-12(6)15/h5,7,13-14H,2-4H2,1H3/t5-,7+,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 227.22 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 791091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).