[(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane

C40H80O6Si3 — CID 117070800

About [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane

[(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 117070800) has the molecular formula C40H80O6Si3 and a molecular weight of 741.33 g/mol. Its IUPAC name is [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 117070800
• Molecular Formula: C40H80O6Si3
• Molecular Weight: 741.33 g/mol
• Exact Mass: 740.53
• IUPAC Name: [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H]2C(C)(C)C(C)=C[C@@]2(CCCOCOC)C2C(O[Si](C)(C)C(C)(C)C)CC[C@H](OCOCC[Si](C)(C)C)[C@@]21C
• InChI: InChI=1S/C40H80O6Si3/c1-17-49(18-2,19-3)46-35-27-33-38(8,9)31(4)28-40(33,23-20-24-42-29-41-11)36-32(45-48(15,16)37(5,6)7)21-22-34(39(35,36)10)44-30-43-25-26-47(12,13)14/h28,32-36H,17-27,29-30H2,1-16H3/t32?,33-,34-,35-,36?,39+,40+/m0/s1
• InChIKey: CXJSNQBVAPIJMN-CYBGDNQFSA-N
• XLogP: 11.27
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.33
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane (CID 117070800) is [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane is CC[Si](CC)(CC)O[C@H]1C[C@H]2C(C)(C)C(C)=C[C@@]2(CCCOCOC)C2C(O[Si](C)(C)C(C)(C)C)CC[C@H](OCOCC[Si](C)(C)C)[C@@]21C.

What is the InChIKey of [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is CXJSNQBVAPIJMN-CYBGDNQFSA-N. The full InChI is InChI=1S/C40H80O6Si3/c1-17-49(18-2,19-3)46-35-27-33-38(8,9)31(4)28-40(33,23-20-24-42-29-41-11)36-32(45-48(15,16)37(5,6)7)21-22-34(39(35,36)10)44-30-43-25-26-47(12,13)14/h28,32-36H,17-27,29-30H2,1-16H3/t32?,33-,34-,35-,36?,39+,40+/m0/s1.

What are the key properties of [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?

[(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 741.33 g/mol, XLogP of 11.27, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,5aR,6S,9S,9bR)-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-5-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 117070800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).