(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

C17H23N3O3 — CID 42599307

IUPAC(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(Cn4cncn4)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C17H23N3O3/c1-11-4-3-5-16(2)6-7-17(22)12(8-20-10-18-9-19-20)15(21)23-14(17)13(11)16/h9-10,12,14,22H,3-8H2,1-2H3/t12?,14-,16+,17?/m0/s1
InChIKeyYGNRZGOHCJFDQS-ORTQGIPQSA-N
MW317.39 g/mol
LogP1.85
Rot. Bonds2

About (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 42599307) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID42599307
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(Cn4cncn4)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C17H23N3O3/c1-11-4-3-5-16(2)6-7-17(22)12(8-20-10-18-9-19-20)15(21)23-14(17)13(11)16/h9-10,12,14,22H,3-8H2,1-2H3/t12?,14-,16+,17?/m0/s1
InChIKeyYGNRZGOHCJFDQS-ORTQGIPQSA-N
XLogP1.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 42599307) is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)C(Cn4cncn4)C3(O)CC[C@@]2(C)CCC1.
What is the InChIKey of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is YGNRZGOHCJFDQS-ORTQGIPQSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-4-3-5-16(2)6-7-17(22)12(8-20-10-18-9-19-20)15(21)23-14(17)13(11)16/h9-10,12,14,22H,3-8H2,1-2H3/t12?,14-,16+,17?/m0/s1.
What are the key properties of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 317.39 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 42599307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).