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

C29H47F3O5Si — CID 59131070

IUPAC(4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C29H47F3O5Si/c1-18-13-12-14-22(29(30,31)32)15-16-23(21(4)33)36-24(34)17-19(2)28(8,9)26(35)20(3)25(18)37-38(10,11)27(5,6)7/h12-13,15,18-20,23,25H,14,16-17H2,1-11H3/b13-12+,22-15+/t18-,19-,20?,23?,25-/m0/s1
InChIKeyKYQGQZVLFJIWNL-ZGSIFWIVSA-N
MW560.77 g/mol
LogP7.61
Rot. Bonds3

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

(4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 59131070) has the molecular formula C29H47F3O5Si and a molecular weight of 560.77 g/mol. Its IUPAC name is (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID59131070
Molecular FormulaC29H47F3O5Si
Molecular Weight560.77 g/mol
Exact Mass560.31
IUPAC Name(4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C29H47F3O5Si/c1-18-13-12-14-22(29(30,31)32)15-16-23(21(4)33)36-24(34)17-19(2)28(8,9)26(35)20(3)25(18)37-38(10,11)27(5,6)7/h12-13,15,18-20,23,25H,14,16-17H2,1-11H3/b13-12+,22-15+/t18-,19-,20?,23?,25-/m0/s1
InChIKeyKYQGQZVLFJIWNL-ZGSIFWIVSA-N
XLogP7.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 57.61
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,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-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,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 59131070) is (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=O)C1C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.
What is the InChIKey of (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is KYQGQZVLFJIWNL-ZGSIFWIVSA-N. The full InChI is InChI=1S/C29H47F3O5Si/c1-18-13-12-14-22(29(30,31)32)15-16-23(21(4)33)36-24(34)17-19(2)28(8,9)26(35)20(3)25(18)37-38(10,11)27(5,6)7/h12-13,15,18-20,23,25H,14,16-17H2,1-11H3/b13-12+,22-15+/t18-,19-,20?,23?,25-/m0/s1.
What are the key properties of (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 560.77 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 59131070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).