(4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C28H45F3O5Si — CID 70331792

IUPAC(4S,10E,13E)-16-acetyl-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)OC(C(C)=O)C/C=C(/C(F)(F)F)C/C=C/C(C)CC(C)C(=O)C1(C)C
InChIInChI=1S/C28H45F3O5Si/c1-9-37(10-2,11-3)36-24-18-25(33)35-23(21(6)32)16-15-22(28(29,30)31)14-12-13-19(4)17-20(5)26(34)27(24,7)8/h12-13,15,19-20,23-24H,9-11,14,16-18H2,1-8H3/b13-12+,22-15+/t19?,20?,23?,24-/m0/s1
InChIKeyVJZRVAYTCBNYQD-YOOSQGPSSA-N
MW546.74 g/mol
LogP7.36
Rot. Bonds6

About (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 70331792) has the molecular formula C28H45F3O5Si and a molecular weight of 546.74 g/mol. Its IUPAC name is (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID70331792
Molecular FormulaC28H45F3O5Si
Molecular Weight546.74 g/mol
Exact Mass546.30
IUPAC Name(4S,10E,13E)-16-acetyl-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)OC(C(C)=O)C/C=C(/C(F)(F)F)C/C=C/C(C)CC(C)C(=O)C1(C)C
InChIInChI=1S/C28H45F3O5Si/c1-9-37(10-2,11-3)36-24-18-25(33)35-23(21(6)32)16-15-22(28(29,30)31)14-12-13-19(4)17-20(5)26(34)27(24,7)8/h12-13,15,19-20,23-24H,9-11,14,16-18H2,1-8H3/b13-12+,22-15+/t19?,20?,23?,24-/m0/s1
InChIKeyVJZRVAYTCBNYQD-YOOSQGPSSA-N
XLogP7.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,10E,13E)-16-acetyl-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,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 70331792) is (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,10E,13E)-16-acetyl-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)OC(C(C)=O)C/C=C(/C(F)(F)F)C/C=C/C(C)CC(C)C(=O)C1(C)C.
What is the InChIKey of (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is VJZRVAYTCBNYQD-YOOSQGPSSA-N. The full InChI is InChI=1S/C28H45F3O5Si/c1-9-37(10-2,11-3)36-24-18-25(33)35-23(21(6)32)16-15-22(28(29,30)31)14-12-13-19(4)17-20(5)26(34)27(24,7)8/h12-13,15,19-20,23-24H,9-11,14,16-18H2,1-8H3/b13-12+,22-15+/t19?,20?,23?,24-/m0/s1.
What are the key properties of (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 546.74 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 70331792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).