methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate

C24H44O3Si — CID 10047077

About methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate

methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate (PubChem CID 10047077) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate
• PubChem CID: 10047077
• Molecular Formula: C24H44O3Si
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.31
• IUPAC Name: methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@@H]2C=C[C@@H]1C
• InChI: InChI=1S/C24H44O3Si/c1-16(2)28(17(3)4,18(5)6)27-22-11-9-10-20-13-12-19(7)21(24(20)22)14-15-23(25)26-8/h12-13,16-22,24H,9-11,14-15H2,1-8H3/t19-,20+,21-,22-,24-/m0/s1
• InChIKey: NRPVGCGKOJLGTE-ZMNKMHGQSA-N
• XLogP: 6.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate?

The IUPAC name of methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate (CID 10047077) is methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate.

What is the SMILES notation for methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate?

The canonical SMILES for methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate is COC(=O)CC[C@@H]1[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@@H]2C=C[C@@H]1C.

What is the InChIKey of methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate?

The InChIKey is NRPVGCGKOJLGTE-ZMNKMHGQSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-16(2)28(17(3)4,18(5)6)27-22-11-9-10-20-13-12-19(7)21(24(20)22)14-15-23(25)26-8/h12-13,16-22,24H,9-11,14-15H2,1-8H3/t19-,20+,21-,22-,24-/m0/s1.

What are the key properties of methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate?

methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate has a molecular weight of 408.70 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 10047077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).