(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C28H45F3O6Si — CID 71001658

IUPAC(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-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)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C28H45F3O6Si/c1-9-38(10-2,11-3)37-23-17-24(33)36-22(20(6)32)16-15-21(28(29,30)31)14-12-13-18(4)25(34)19(5)26(35)27(23,7)8/h12-13,15,18-19,22-23,25,34H,9-11,14,16-17H2,1-8H3/b13-12+,21-15+/t18-,19+,22-,23-,25-/m0/s1
InChIKeySBJQDWLYMIQTQI-OSMPMKEJSA-N
MW562.74 g/mol
LogP6.33
Rot. Bonds6

About (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-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-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 71001658) has the molecular formula C28H45F3O6Si and a molecular weight of 562.74 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-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-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID71001658
Molecular FormulaC28H45F3O6Si
Molecular Weight562.74 g/mol
Exact Mass562.29
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-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)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C28H45F3O6Si/c1-9-38(10-2,11-3)37-23-17-24(33)36-22(20(6)32)16-15-21(28(29,30)31)14-12-13-18(4)25(34)19(5)26(35)27(23,7)8/h12-13,15,18-19,22-23,25,34H,9-11,14,16-17H2,1-8H3/b13-12+,21-15+/t18-,19+,22-,23-,25-/m0/s1
InChIKeySBJQDWLYMIQTQI-OSMPMKEJSA-N
XLogP6.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.33
H-Bond Donors ≤ 51
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-hydroxy-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-hydroxy-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-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 71001658) is (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-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-hydroxy-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-hydroxy-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)[C@@H](C)C(=O)C1(C)C.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is SBJQDWLYMIQTQI-OSMPMKEJSA-N. The full InChI is InChI=1S/C28H45F3O6Si/c1-9-38(10-2,11-3)37-23-17-24(33)36-22(20(6)32)16-15-21(28(29,30)31)14-12-13-18(4)25(34)19(5)26(35)27(23,7)8/h12-13,15,18-19,22-23,25,34H,9-11,14,16-17H2,1-8H3/b13-12+,21-15+/t18-,19+,22-,23-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-hydroxy-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-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 562.74 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 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-hydroxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 71001658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).