(3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one

C21H36O3Si — CID 102275142

About (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one

(3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one (PubChem CID 102275142) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one.

Molecular Properties

• Compound Name: (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one
• PubChem CID: 102275142
• Molecular Formula: C21H36O3Si
• Molecular Weight: 364.60 g/mol
• Exact Mass: 364.24
• IUPAC Name: (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one
• SMILES: CC1=C[C@@H]2OC[C@H]3CC(=O)C[C@]3(C)[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C21H36O3Si/c1-15-8-9-21(14-24-25(6,7)19(2,3)4)18(10-15)23-13-16-11-17(22)12-20(16,21)5/h10,16,18H,8-9,11-14H2,1-7H3/t16-,18+,20+,21-/m1/s1
• InChIKey: QGFHLLSKKFYTGA-GKBFQHABSA-N
• XLogP: 5.12
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one?

The IUPAC name of (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one (CID 102275142) is (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one.

What is the SMILES notation for (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one?

The canonical SMILES for (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one is CC1=C[C@@H]2OC[C@H]3CC(=O)C[C@]3(C)[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one?

The InChIKey is QGFHLLSKKFYTGA-GKBFQHABSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-15-8-9-21(14-24-25(6,7)19(2,3)4)18(10-15)23-13-16-11-17(22)12-20(16,21)5/h10,16,18H,8-9,11-14H2,1-7H3/t16-,18+,20+,21-/m1/s1.

What are the key properties of (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one?

(3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one has a molecular weight of 364.60 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aS,9aR,9bS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,9b-dimethyl-3,3a,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-2-one is sourced from PubChem (CID 102275142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).