6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one

C20H32O3Si — CID 14655758

About 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one

6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one (PubChem CID 14655758) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one.

Molecular Properties

• Compound Name: 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one
• PubChem CID: 14655758
• Molecular Formula: C20H32O3Si
• Molecular Weight: 348.56 g/mol
• Exact Mass: 348.21
• IUPAC Name: 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one
• SMILES: CC1=CC2CC(O[Si](C)(C)C(C)(C)C)=C3CCCCC3C2C(=O)O1
• InChI: InChI=1S/C20H32O3Si/c1-13-11-14-12-17(23-24(5,6)20(2,3)4)15-9-7-8-10-16(15)18(14)19(21)22-13/h11,14,16,18H,7-10,12H2,1-6H3
• InChIKey: LFGVEUJJAIVOLJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one?

The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one (CID 14655758) is 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one.

What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one?

The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one is CC1=CC2CC(O[Si](C)(C)C(C)(C)C)=C3CCCCC3C2C(=O)O1.

What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one?

The InChIKey is LFGVEUJJAIVOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-13-11-14-12-17(23-24(5,6)20(2,3)4)15-9-7-8-10-16(15)18(14)19(21)22-13/h11,14,16,18H,7-10,12H2,1-6H3.

What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one?

6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one has a molecular weight of 348.56 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one is sourced from PubChem (CID 14655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).