3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol

C23H44O6Si — CID 10095013

About 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol

3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol (PubChem CID 10095013) has the molecular formula C23H44O6Si and a molecular weight of 444.69 g/mol. Its IUPAC name is 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol
• PubChem CID: 10095013
• Molecular Formula: C23H44O6Si
• Molecular Weight: 444.69 g/mol
• Exact Mass: 444.29
• IUPAC Name: 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol
• SMILES: COCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=CC21CC(O)CO
• InChI: InChI=1S/C23H44O6Si/c1-22(2,3)30(5,6)29-20-10-11-23(15-19(25)16-24)18(14-20)8-7-9-21(23)28-17-27-13-12-26-4/h10-11,18-21,24-25H,7-9,12-17H2,1-6H3/t18-,19?,20-,21-,23?/m1/s1
• InChIKey: XWQZANMCILAIFK-OEMITHLSSA-N
• XLogP: 3.87
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
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 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol?

The IUPAC name of 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol (CID 10095013) is 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol.

What is the SMILES notation for 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol?

The canonical SMILES for 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol is COCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=CC21CC(O)CO.

What is the InChIKey of 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol?

The InChIKey is XWQZANMCILAIFK-OEMITHLSSA-N. The full InChI is InChI=1S/C23H44O6Si/c1-22(2,3)30(5,6)29-20-10-11-23(15-19(25)16-24)18(14-20)8-7-9-21(23)28-17-27-13-12-26-4/h10-11,18-21,24-25H,7-9,12-17H2,1-6H3/t18-,19?,20-,21-,23?/m1/s1.

What are the key properties of 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol?

3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol has a molecular weight of 444.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]propane-1,2-diol is sourced from PubChem (CID 10095013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).