(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one

C21H36O3Si — CID 15726488

IUPAC(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2[C@@H](C)C(=O)O[C@H]2C2=C(C)CCC[C@@]21C
InChIInChI=1S/C21H36O3Si/c1-7-25(8-2,9-3)24-17-13-16-15(5)20(22)23-19(16)18-14(4)11-10-12-21(17,18)6/h15-17,19H,7-13H2,1-6H3/t15-,16+,17+,19-,21-/m1/s1
InChIKeyGPPWCZLSVXURMF-BFDCFGGLSA-N
MW364.60 g/mol
LogP5.46
Rot. Bonds5

About (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one

(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 15726488) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID15726488
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2[C@@H](C)C(=O)O[C@H]2C2=C(C)CCC[C@@]21C
InChIInChI=1S/C21H36O3Si/c1-7-25(8-2,9-3)24-17-13-16-15(5)20(22)23-19(16)18-14(4)11-10-12-21(17,18)6/h15-17,19H,7-13H2,1-6H3/t15-,16+,17+,19-,21-/m1/s1
InChIKeyGPPWCZLSVXURMF-BFDCFGGLSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 15726488) is (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one is CC[Si](CC)(CC)O[C@H]1C[C@H]2[C@@H](C)C(=O)O[C@H]2C2=C(C)CCC[C@@]21C.
What is the InChIKey of (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is GPPWCZLSVXURMF-BFDCFGGLSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-7-25(8-2,9-3)24-17-13-16-15(5)20(22)23-19(16)18-14(4)11-10-12-21(17,18)6/h15-17,19H,7-13H2,1-6H3/t15-,16+,17+,19-,21-/m1/s1.
What are the key properties of (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
(3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 364.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5S,5aS,9bR)-3,5a,9-trimethyl-5-triethylsilyloxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 15726488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).