4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one

C24H44O3Si — CID 101113595

About 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one

4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one (PubChem CID 101113595) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one
• PubChem CID: 101113595
• Molecular Formula: C24H44O3Si
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.31
• IUPAC Name: 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one
• SMILES: CC(=O)CC[C@H]1[C@@]2(CO2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)(C)CCC[C@@]21C
• InChI: InChI=1S/C24H44O3Si/c1-17(25)11-12-19-23(7)14-10-13-22(5,6)20(23)18(15-24(19)16-26-24)27-28(8,9)21(2,3)4/h18-20H,10-16H2,1-9H3/t18-,19+,20-,23+,24-/m0/s1
• InChIKey: BAPKWMCUPODXGU-ICWLXMKVSA-N
• XLogP: 6.37
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?

The IUPAC name of 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one (CID 101113595) is 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one.

What is the SMILES notation for 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?

The canonical SMILES for 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one is CC(=O)CC[C@H]1[C@@]2(CO2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(C)(C)CCC[C@@]21C.

What is the InChIKey of 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?

The InChIKey is BAPKWMCUPODXGU-ICWLXMKVSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-17(25)11-12-19-23(7)14-10-13-22(5,6)20(23)18(15-24(19)16-26-24)27-28(8,9)21(2,3)4/h18-20H,10-16H2,1-9H3/t18-,19+,20-,23+,24-/m0/s1.

What are the key properties of 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one?

4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one has a molecular weight of 408.70 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]butan-2-one is sourced from PubChem (CID 101113595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).