(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

C9H13N3O4 — CID 791090

IUPAC(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
SMILESC[C@@H]1CN(O)[C@H]2CCc3c(no[n+]3[O-])[C@@]12O
InChIInChI=1S/C9H13N3O4/c1-5-4-11(14)7-3-2-6-8(9(5,7)13)10-16-12(6)15/h5,7,13-14H,2-4H2,1H3/t5-,7+,9-/m1/s1
InChIKeyVHHYIVAIZVRWGA-XZKCWBSRSA-N
MW227.22 g/mol
LogP-0.85
Rot. Bonds

About (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

(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 (PubChem CID 791090) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID791090
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(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
SMILESC[C@@H]1CN(O)[C@H]2CCc3c(no[n+]3[O-])[C@@]12O
InChIInChI=1S/C9H13N3O4/c1-5-4-11(14)7-3-2-6-8(9(5,7)13)10-16-12(6)15/h5,7,13-14H,2-4H2,1H3/t5-,7+,9-/m1/s1
InChIKeyVHHYIVAIZVRWGA-XZKCWBSRSA-N
XLogP-0.85
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 ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(O)[C@H]2CCc3c(no[n+]3[O-])[C@@]12O.
What is the InChIKey of (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?
The InChIKey is VHHYIVAIZVRWGA-XZKCWBSRSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5-4-11(14)7-3-2-6-8(9(5,7)13)10-16-12(6)15/h5,7,13-14H,2-4H2,1H3/t5-,7+,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 227.22 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 791090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).