[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 59732607

IUPAC[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)OC1CC=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-KVAQWKOSSA-N
MW558.80 g/mol
LogP8.60
Rot. Bonds11

About [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

[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 59732607) has the molecular formula C30H49F3O4Si and a molecular weight of 558.80 g/mol. Its IUPAC name is [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[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 CID59732607
Molecular FormulaC30H49F3O4Si
Molecular Weight558.80 g/mol
Exact Mass558.34
IUPAC Name[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)OC1CC=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-KVAQWKOSSA-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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Frequently Asked Questions

What is the IUPAC name of [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 [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) is [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 [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 [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)OC1CC=C(C(F)(F)F)CC=C1C.
What is the InChIKey of [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-KVAQWKOSSA-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 [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?
[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 [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 59732607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).