methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C24H42O5Si — CID 11524958

About methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11524958) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 11524958
• Molecular Formula: C24H42O5Si
• Molecular Weight: 438.68 g/mol
• Exact Mass: 438.28
• IUPAC Name: methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2CCC(C)=O
• InChI: InChI=1S/C24H42O5Si/c1-16(25)11-12-17-20(26)18(29-30(8,9)22(2,3)4)15-19-23(17,5)13-10-14-24(19,6)21(27)28-7/h17-19H,10-15H2,1-9H3/t17-,18+,19+,23+,24-/m0/s1
• InChIKey: MWRWIPYXGVJEAQ-YECSIJRFSA-N
• XLogP: 5.32
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11524958) is methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2CCC(C)=O.

What is the InChIKey of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is MWRWIPYXGVJEAQ-YECSIJRFSA-N. The full InChI is InChI=1S/C24H42O5Si/c1-16(25)11-12-17-20(26)18(29-30(8,9)22(2,3)4)15-19-23(17,5)13-10-14-24(19,6)21(27)28-7/h17-19H,10-15H2,1-9H3/t17-,18+,19+,23+,24-/m0/s1.

What are the key properties of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 438.68 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11524958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).