(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol

C9H13N3O3 — CID 823690

IUPAC(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
SMILESC[C@H]1C[C@]2(O)c3nonc3CC[C@@H]2N1O
InChIInChI=1S/C9H13N3O3/c1-5-4-9(13)7(12(5)14)3-2-6-8(9)11-15-10-6/h5,7,13-14H,2-4H2,1H3/t5-,7-,9+/m0/s1
InChIKeyPBAFDZIDMOFPGN-XWDQLLGVSA-N
MW211.22 g/mol
LogP0.06
Rot. Bonds

About (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol

(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol (PubChem CID 823690) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol.

Molecular Properties

Compound Name(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
PubChem CID823690
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
SMILESC[C@H]1C[C@]2(O)c3nonc3CC[C@@H]2N1O
InChIInChI=1S/C9H13N3O3/c1-5-4-9(13)7(12(5)14)3-2-6-8(9)11-15-10-6/h5,7,13-14H,2-4H2,1H3/t5-,7-,9+/m0/s1
InChIKeyPBAFDZIDMOFPGN-XWDQLLGVSA-N
XLogP0.06
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The IUPAC name of (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) is (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol.
What is the SMILES notation for (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The canonical SMILES for (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol is C[C@H]1C[C@]2(O)c3nonc3CC[C@@H]2N1O.
What is the InChIKey of (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The InChIKey is PBAFDZIDMOFPGN-XWDQLLGVSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5-4-9(13)7(12(5)14)3-2-6-8(9)11-15-10-6/h5,7,13-14H,2-4H2,1H3/t5-,7-,9+/m0/s1.
What are the key properties of (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol has a molecular weight of 211.22 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol is sourced from PubChem (CID 823690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).