tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

C28H49Cl3O7Si — CID 59893340

About tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (PubChem CID 59893340) has the molecular formula C28H49Cl3O7Si and a molecular weight of 632.14 g/mol. Its IUPAC name is tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.

Molecular Properties

• Compound Name: tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
• PubChem CID: 59893340
• Molecular Formula: C28H49Cl3O7Si
• Molecular Weight: 632.14 g/mol
• Exact Mass: 630.23
• IUPAC Name: tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
• SMILES: C=CC[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H49Cl3O7Si/c1-14-15-18(2)22(36-24(34)35-17-28(29,30)31)19(3)23(33)27(10,11)20(16-21(32)37-25(4,5)6)38-39(12,13)26(7,8)9/h14,18-20,22H,1,15-17H2,2-13H3/t18-,19-,20-,22+/m0/s1
• InChIKey: FRRBCBDKLBDSJO-BPBCIEFSSA-N
• XLogP: 8.44
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?

The IUPAC name of tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (CID 59893340) is tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.

What is the SMILES notation for tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?

The canonical SMILES for tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is C=CC[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H](C)C(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?

The InChIKey is FRRBCBDKLBDSJO-BPBCIEFSSA-N. The full InChI is InChI=1S/C28H49Cl3O7Si/c1-14-15-18(2)22(36-24(34)35-17-28(29,30)31)19(3)23(33)27(10,11)20(16-21(32)37-25(4,5)6)38-39(12,13)26(7,8)9/h14,18-20,22H,1,15-17H2,2-13H3/t18-,19-,20-,22+/m0/s1.

What are the key properties of tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?

tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate has a molecular weight of 632.14 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is sourced from PubChem (CID 59893340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).