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

C26H48O3Si — CID 10320852

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

[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10320852) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10320852
• Molecular Formula: C26H48O3Si
• Molecular Weight: 436.75 g/mol
• Exact Mass: 436.34
• IUPAC Name: [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](COC(=O)C(C)(C)C)[C@@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C26H48O3Si/c1-17(2)30(18(3)4,19(5)6)29-23-13-11-12-21-15-14-20(7)22(24(21)23)16-28-25(27)26(8,9)10/h14-15,17-24H,11-13,16H2,1-10H3/t20-,21+,22+,23-,24-/m0/s1
• InChIKey: WKJZGILUIVLXMN-JTKSJCOOSA-N
• XLogP: 7.37
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate (CID 10320852) is [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate is CC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](COC(=O)C(C)(C)C)[C@@H]12)(C(C)C)C(C)C.

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

The InChIKey is WKJZGILUIVLXMN-JTKSJCOOSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-17(2)30(18(3)4,19(5)6)29-23-13-11-12-21-15-14-20(7)22(24(21)23)16-28-25(27)26(8,9)10/h14-15,17-24H,11-13,16H2,1-10H3/t20-,21+,22+,23-,24-/m0/s1.

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

[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 436.75 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10320852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).