[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

C30H49F3O4Si — CID 59732574

IUPAC[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O[C@H]1CC=C(C(F)(F)F)CC=C1C
InChIInChI=1S/C30H49F3O4Si/c1-13-19(2)26(37-38(11,12)28(6,7)8)22(5)27(35)29(9,10)21(4)18-25(34)36-24-17-16-23(30(31,32)33)15-14-20(24)3/h13-14,16,19,21-22,24,26H,1,15,17-18H2,2-12H3/t19-,21-,22+,24-,26-/m0/s1
InChIKeySRSXARKBDWGOJE-PVIHEHHISA-N
MW558.80 g/mol
LogP8.60
Rot. Bonds11

About [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (PubChem CID 59732574) has the molecular formula C30H49F3O4Si and a molecular weight of 558.80 g/mol. Its IUPAC name is [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Name[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
PubChem CID59732574
Molecular FormulaC30H49F3O4Si
Molecular Weight558.80 g/mol
Exact Mass558.34
IUPAC Name[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O[C@H]1CC=C(C(F)(F)F)CC=C1C
InChIInChI=1S/C30H49F3O4Si/c1-13-19(2)26(37-38(11,12)28(6,7)8)22(5)27(35)29(9,10)21(4)18-25(34)36-24-17-16-23(30(31,32)33)15-14-20(24)3/h13-14,16,19,21-22,24,26H,1,15,17-18H2,2-12H3/t19-,21-,22+,24-,26-/m0/s1
InChIKeySRSXARKBDWGOJE-PVIHEHHISA-N
XLogP8.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R,9S,10E,13E,16S)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-hydroxyethyl]-4,5,5,7,9-pentamethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 57737813
[(2R,3S,5E)-2-hydroxy-3-methyl-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 57737826
(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
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59131085
(4S,7R,8S,9S,10E,13E,16S)-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 59732508
[(3S,5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59732522
(4S,8S,9S,10E,13E,16S)-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 59732568
[(5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59732598
[2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59732607
(4S,7R,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 60018647
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 60018669
(4S,10E,13E)-16-acetyl-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70331792

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The IUPAC name of [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (CID 59732574) is [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.
What is the SMILES notation for [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The canonical SMILES for [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O[C@H]1CC=C(C(F)(F)F)CC=C1C.
What is the InChIKey of [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The InChIKey is SRSXARKBDWGOJE-PVIHEHHISA-N. The full InChI is InChI=1S/C30H49F3O4Si/c1-13-19(2)26(37-38(11,12)28(6,7)8)22(5)27(35)29(9,10)21(4)18-25(34)36-24-17-16-23(30(31,32)33)15-14-20(24)3/h13-14,16,19,21-22,24,26H,1,15,17-18H2,2-12H3/t19-,21-,22+,24-,26-/m0/s1.
What are the key properties of [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate has a molecular weight of 558.80 g/mol, XLogP of 8.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is sourced from PubChem (CID 59732574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).