(3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one

C34H64O6Si2 — CID 11082691

About (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one

(3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one (PubChem CID 11082691) has the molecular formula C34H64O6Si2 and a molecular weight of 625.05 g/mol. Its IUPAC name is (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one.

Molecular Properties

• Compound Name: (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one
• PubChem CID: 11082691
• Molecular Formula: C34H64O6Si2
• Molecular Weight: 625.05 g/mol
• Exact Mass: 624.42
• IUPAC Name: (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one
• SMILES: COCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1CC(=O)[C@@]1(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]21
• InChI: InChI=1S/C34H64O6Si2/c1-25-22-34(17-14-18-37-23-36-8)27(32(25,5)6)21-28(35)33(7)29(39-24-38-19-20-41(9,10)11)16-15-26(30(33)34)40-42(12,13)31(2,3)4/h22,26-27,29-30H,14-21,23-24H2,1-13H3/t26-,27-,29-,30-,33-,34+/m0/s1
• InChIKey: XOKJVSDBSVYOAK-LWFJPMDISA-N
• XLogP: 8.45
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.05
LogP ≤ 5	8.45
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,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one?

The IUPAC name of (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one (CID 11082691) is (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one.

What is the SMILES notation for (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one?

The canonical SMILES for (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one is COCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1CC(=O)[C@@]1(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]21.

What is the InChIKey of (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one?

The InChIKey is XOKJVSDBSVYOAK-LWFJPMDISA-N. The full InChI is InChI=1S/C34H64O6Si2/c1-25-22-34(17-14-18-37-23-36-8)27(32(25,5)6)21-28(35)33(7)29(39-24-38-19-20-41(9,10)11)16-15-26(30(33)34)40-42(12,13)31(2,3)4/h22,26-27,29-30H,14-21,23-24H2,1-13H3/t26-,27-,29-,30-,33-,34+/m0/s1.

What are the key properties of (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one?

(3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one has a molecular weight of 625.05 g/mol, XLogP of 8.45, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one is sourced from PubChem (CID 11082691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).