1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone

C29H48O3Si2 — CID 101216811

About 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone

1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone (PubChem CID 101216811) has the molecular formula C29H48O3Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone
• PubChem CID: 101216811
• Molecular Formula: C29H48O3Si2
• Molecular Weight: 500.87 g/mol
• Exact Mass: 500.31
• IUPAC Name: 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone
• SMILES: CC(=O)C1=C2CCCC[C@@H]2[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H](c3coc([Si](C)(C)C)c3)[C@@]2(C)C1
• InChI: InChI=1S/C29H48O3Si2/c1-20(30)23-18-28(5)24(21-17-26(31-19-21)33(6,7)8)15-16-29(28,25-14-12-11-13-22(23)25)32-34(9,10)27(2,3)4/h17,19,24-25H,11-16,18H2,1-10H3/t24-,25+,28-,29+/m1/s1
• InChIKey: KYSMAEQFHCJXMD-BVIJCPSYSA-N
• XLogP: 7.95
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.87
LogP ≤ 5	7.95
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 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?

The IUPAC name of 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone (CID 101216811) is 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone.

What is the SMILES notation for 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?

The canonical SMILES for 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone is CC(=O)C1=C2CCCC[C@@H]2[C@@]2(O[Si](C)(C)C(C)(C)C)CC[C@H](c3coc([Si](C)(C)C)c3)[C@@]2(C)C1.

What is the InChIKey of 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?

The InChIKey is KYSMAEQFHCJXMD-BVIJCPSYSA-N. The full InChI is InChI=1S/C29H48O3Si2/c1-20(30)23-18-28(5)24(21-17-26(31-19-21)33(6,7)8)15-16-29(28,25-14-12-11-13-22(23)25)32-34(9,10)27(2,3)4/h17,19,24-25H,11-16,18H2,1-10H3/t24-,25+,28-,29+/m1/s1.

What are the key properties of 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?

1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone has a molecular weight of 500.87 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,3aR,9aS,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-3-(5-trimethylsilylfuran-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone is sourced from PubChem (CID 101216811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).