(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C34H59F3O6Si2 — CID 71216508

IUPAC(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@H](C(C)=O)C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C34H59F3O6Si2/c1-14-45(15-2,16-3)42-28-22-29(39)41-27(25(6)38)21-20-26(34(35,36)37)19-17-18-23(4)30(24(5)31(40)33(28,10)11)43-44(12,13)32(7,8)9/h17-18,20,23-24,27-28,30H,14-16,19,21-22H2,1-13H3/b18-17+,26-20+/t23-,24+,27-,28-,30-/m0/s1
InChIKeyQSXPOCKKMGDBKQ-NFMPLZOWSA-N
MW677.01 g/mol
LogP9.36
Rot. Bonds8

About (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 71216508) has the molecular formula C34H59F3O6Si2 and a molecular weight of 677.01 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID71216508
Molecular FormulaC34H59F3O6Si2
Molecular Weight677.01 g/mol
Exact Mass676.38
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@H](C(C)=O)C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C34H59F3O6Si2/c1-14-45(15-2,16-3)42-28-22-29(39)41-27(25(6)38)21-20-26(34(35,36)37)19-17-18-23(4)30(24(5)31(40)33(28,10)11)43-44(12,13)32(7,8)9/h17-18,20,23-24,27-28,30H,14-16,19,21-22H2,1-13H3/b18-17+,26-20+/t23-,24+,27-,28-,30-/m0/s1
InChIKeyQSXPOCKKMGDBKQ-NFMPLZOWSA-N
XLogP9.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.01
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 71216508) is (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@H](C(C)=O)C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is QSXPOCKKMGDBKQ-NFMPLZOWSA-N. The full InChI is InChI=1S/C34H59F3O6Si2/c1-14-45(15-2,16-3)42-28-22-29(39)41-27(25(6)38)21-20-26(34(35,36)37)19-17-18-23(4)30(24(5)31(40)33(28,10)11)43-44(12,13)32(7,8)9/h17-18,20,23-24,27-28,30H,14-16,19,21-22H2,1-13H3/b18-17+,26-20+/t23-,24+,27-,28-,30-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 677.01 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 71216508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).