[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate

C37H65F3O6Si2 — CID 140560528

IUPAC[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
SMILESC=CC/C(=C\C[C@](C)(OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)C(C)=O)C(F)(F)F
InChIInChI=1S/C37H65F3O6Si2/c1-17-22-29(37(38,39)40)23-24-36(14,28(8)41)44-31(42)25-30(45-48(19-3,20-4)21-5)35(12,13)33(43)27(7)32(26(6)18-2)46-47(15,16)34(9,10)11/h17-18,23,26-27,30,32H,1-2,19-22,24-25H2,3-16H3/b29-23+/t26-,27+,30-,32-,36-/m0/s1
InChIKeyJHTYGGKLDPOJTH-LJEQQCMWSA-N
MW719.09 g/mol
LogP10.56
Rot. Bonds21

About [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate

[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate (PubChem CID 140560528) has the molecular formula C37H65F3O6Si2 and a molecular weight of 719.09 g/mol. Its IUPAC name is [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate.

Molecular Properties

Compound Name[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
PubChem CID140560528
Molecular FormulaC37H65F3O6Si2
Molecular Weight719.09 g/mol
Exact Mass718.43
IUPAC Name[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
SMILESC=CC/C(=C\C[C@](C)(OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)C(C)=O)C(F)(F)F
InChIInChI=1S/C37H65F3O6Si2/c1-17-22-29(37(38,39)40)23-24-36(14,28(8)41)44-31(42)25-30(45-48(19-3,20-4)21-5)35(12,13)33(43)27(7)32(26(6)18-2)46-47(15,16)34(9,10)11/h17-18,23,26-27,30,32H,1-2,19-22,24-25H2,3-16H3/b29-23+/t26-,27+,30-,32-,36-/m0/s1
InChIKeyJHTYGGKLDPOJTH-LJEQQCMWSA-N
XLogP10.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.09
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The IUPAC name of [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate (CID 140560528) is [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate.
What is the SMILES notation for [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The canonical SMILES for [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate is C=CC/C(=C\C[C@](C)(OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)C(C)=O)C(F)(F)F.
What is the InChIKey of [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
The InChIKey is JHTYGGKLDPOJTH-LJEQQCMWSA-N. The full InChI is InChI=1S/C37H65F3O6Si2/c1-17-22-29(37(38,39)40)23-24-36(14,28(8)41)44-31(42)25-30(45-48(19-3,20-4)21-5)35(12,13)33(43)27(7)32(26(6)18-2)46-47(15,16)34(9,10)11/h17-18,23,26-27,30,32H,1-2,19-22,24-25H2,3-16H3/b29-23+/t26-,27+,30-,32-,36-/m0/s1.
What are the key properties of [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate?
[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate has a molecular weight of 719.09 g/mol, XLogP of 10.56, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate is sourced from PubChem (CID 140560528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).