4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile

C21H23NO2 — CID 44561636

IUPAC4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile
SMILESCC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(C#N)cc3)[C@H]12
InChIInChI=1S/C21H23NO2/c1-20(2)9-4-10-21(3)16(20)11-15-17(21)18(24-19(15)23)14-7-5-13(12-22)6-8-14/h5-8,11,15,17-18H,4,9-10H2,1-3H3/t15-,17+,18-,21+/m1/s1
InChIKeySKHUYGCIVXPHRJ-HVSHLEFESA-N
MW321.42 g/mol
LogP4.54
Rot. Bonds1

About 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile

4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile (PubChem CID 44561636) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile
PubChem CID44561636
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile
SMILESCC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(C#N)cc3)[C@H]12
InChIInChI=1S/C21H23NO2/c1-20(2)9-4-10-21(3)16(20)11-15-17(21)18(24-19(15)23)14-7-5-13(12-22)6-8-14/h5-8,11,15,17-18H,4,9-10H2,1-3H3/t15-,17+,18-,21+/m1/s1
InChIKeySKHUYGCIVXPHRJ-HVSHLEFESA-N
XLogP4.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile?
The IUPAC name of 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile (CID 44561636) is 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile?
The canonical SMILES for 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile is CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(C#N)cc3)[C@H]12.
What is the InChIKey of 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile?
The InChIKey is SKHUYGCIVXPHRJ-HVSHLEFESA-N. The full InChI is InChI=1S/C21H23NO2/c1-20(2)9-4-10-21(3)16(20)11-15-17(21)18(24-19(15)23)14-7-5-13(12-22)6-8-14/h5-8,11,15,17-18H,4,9-10H2,1-3H3/t15-,17+,18-,21+/m1/s1.
What are the key properties of 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile?
4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile is sourced from PubChem (CID 44561636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).