methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate

C24H44O3Si — CID 68585378

About methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate

methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate (PubChem CID 68585378) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate
• PubChem CID: 68585378
• Molecular Formula: C24H44O3Si
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.31
• IUPAC Name: methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate
• SMILES: COC(=O)CCCC1([C@H]2CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)CC1
• InChI: InChI=1S/C24H44O3Si/c1-22(2,3)28(6,7)27-19-10-8-14-23(4)18(19)12-13-20(23)24(16-17-24)15-9-11-21(25)26-5/h18-20H,8-17H2,1-7H3/t18-,19-,20-,23-/m0/s1
• InChIKey: XBEDHOAXJCAOHA-MXBUBSDBSA-N
• XLogP: 6.72
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.70
LogP ≤ 5	6.72
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 methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate?

The IUPAC name of methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate (CID 68585378) is methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate.

What is the SMILES notation for methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate?

The canonical SMILES for methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate is COC(=O)CCCC1([C@H]2CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]23C)CC1.

What is the InChIKey of methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate?

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

What are the key properties of methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate?

methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate has a molecular weight of 408.70 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate is sourced from PubChem (CID 68585378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).