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

C33H59FO6Si2 — CID 140560526

IUPAC(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-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(/F)C/C=C/[C@H](C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C33H59FO6Si2/c1-14-42(15-2,16-3)39-28-22-29(36)38-27(25(6)35)21-20-26(34)19-17-18-23(4)30(24(5)31(37)33(28,10)11)40-41(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
InChIKeyLRIAOWNRFCLQJT-DGZOTWSGSA-N
MW627.00 g/mol
LogP8.73
Rot. Bonds8

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

(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 140560526) has the molecular formula C33H59FO6Si2 and a molecular weight of 627.00 g/mol. Its IUPAC name is (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID140560526
Molecular FormulaC33H59FO6Si2
Molecular Weight627.00 g/mol
Exact Mass626.38
IUPAC Name(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-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(/F)C/C=C/[C@H](C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C33H59FO6Si2/c1-14-42(15-2,16-3)39-28-22-29(36)38-27(25(6)35)21-20-26(34)19-17-18-23(4)30(24(5)31(37)33(28,10)11)40-41(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
InChIKeyLRIAOWNRFCLQJT-DGZOTWSGSA-N
XLogP8.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 58.73
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,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-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,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 140560526) is (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-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(/F)C/C=C/[C@H](C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C.
What is the InChIKey of (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is LRIAOWNRFCLQJT-DGZOTWSGSA-N. The full InChI is InChI=1S/C33H59FO6Si2/c1-14-42(15-2,16-3)39-28-22-29(36)38-27(25(6)35)21-20-26(34)19-17-18-23(4)30(24(5)31(37)33(28,10)11)40-41(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,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 627.00 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 140560526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).