(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid

C27H47Cl3O7Si — CID 59627900

About (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid

(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid (PubChem CID 59627900) has the molecular formula C27H47Cl3O7Si and a molecular weight of 618.11 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid.

Molecular Properties

• Compound Name: (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid
• PubChem CID: 59627900
• Molecular Formula: C27H47Cl3O7Si
• Molecular Weight: 618.11 g/mol
• Exact Mass: 616.22
• IUPAC Name: (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid
• SMILES: C=C(C)CCC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H47Cl3O7Si/c1-17(2)13-12-14-18(3)22(36-24(34)35-16-27(28,29)30)19(4)23(33)26(8,9)20(15-21(31)32)37-38(10,11)25(5,6)7/h18-20,22H,1,12-16H2,2-11H3,(H,31,32)/t18-,19+,20-,22-/m0/s1
• InChIKey: AVZGEZXHTHIRJB-IIZPIQPGSA-N
• XLogP: 8.36
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid?

The IUPAC name of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid (CID 59627900) is (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid.

What is the SMILES notation for (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid?

The canonical SMILES for (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid is C=C(C)CCC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid?

The InChIKey is AVZGEZXHTHIRJB-IIZPIQPGSA-N. The full InChI is InChI=1S/C27H47Cl3O7Si/c1-17(2)13-12-14-18(3)22(36-24(34)35-16-27(28,29)30)19(4)23(33)26(8,9)20(15-21(31)32)37-38(10,11)25(5,6)7/h18-20,22H,1,12-16H2,2-11H3,(H,31,32)/t18-,19+,20-,22-/m0/s1.

What are the key properties of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid?

(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid has a molecular weight of 618.11 g/mol, XLogP of 8.36, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid is sourced from PubChem (CID 59627900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).