ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate

C22H40O4Si — CID 10949316

About ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate

ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate (PubChem CID 10949316) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
• PubChem CID: 10949316
• Molecular Formula: C22H40O4Si
• Molecular Weight: 396.64 g/mol
• Exact Mass: 396.27
• IUPAC Name: ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1CC[C@H](C)[C@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1=O
• InChI: InChI=1S/C22H40O4Si/c1-9-25-19(23)14-16-11-10-15(2)17-12-13-18(22(17,6)20(16)24)26-27(7,8)21(3,4)5/h15-18H,9-14H2,1-8H3/t15-,16-,17+,18-,22-/m0/s1
• InChIKey: XTAWXTXNPYIRTI-ARNOYJHMSA-N
• XLogP: 5.36
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?

The IUPAC name of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate (CID 10949316) is ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?

The canonical SMILES for ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate is CCOC(=O)C[C@@H]1CC[C@H](C)[C@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1=O.

What is the InChIKey of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?

The InChIKey is XTAWXTXNPYIRTI-ARNOYJHMSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-9-25-19(23)14-16-11-10-15(2)17-12-13-18(22(17,6)20(16)24)26-27(7,8)21(3,4)5/h15-18H,9-14H2,1-8H3/t15-,16-,17+,18-,22-/m0/s1.

What are the key properties of ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate?

ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate has a molecular weight of 396.64 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,3aS,5S,8S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]acetate is sourced from PubChem (CID 10949316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).