[(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

C32H53F3O5Si — CID 59732598

IUPAC[(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
SMILESC=CC/C(=C\CC(C)(OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=C)C(C)=O)C(F)(F)F
InChIInChI=1S/C32H53F3O5Si/c1-15-17-25(32(33,34)35)18-19-31(12,24(6)36)39-26(37)20-22(4)30(10,11)28(38)23(5)27(21(3)16-2)40-41(13,14)29(7,8)9/h15-16,18,21-23,27H,1-2,17,19-20H2,3-14H3/b25-18+/t21?,22-,23+,27-,31?/m0/s1
InChIKeyUFCBLOOHGWZHRJ-FRIYDQOGSA-N
MW602.85 g/mol
LogP8.80
Rot. Bonds16

About [(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

[(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 (PubChem CID 59732598) has the molecular formula C32H53F3O5Si and a molecular weight of 602.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59732598
Molecular FormulaC32H53F3O5Si
Molecular Weight602.85 g/mol
Exact Mass602.36
IUPAC Name[(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
SMILESC=CC/C(=C\CC(C)(OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=C)C(C)=O)C(F)(F)F
InChIInChI=1S/C32H53F3O5Si/c1-15-17-25(32(33,34)35)18-19-31(12,24(6)36)39-26(37)20-22(4)30(10,11)28(38)23(5)27(21(3)16-2)40-41(13,14)29(7,8)9/h15-16,18,21-23,27H,1-2,17,19-20H2,3-14H3/b25-18+/t21?,22-,23+,27-,31?/m0/s1
InChIKeyUFCBLOOHGWZHRJ-FRIYDQOGSA-N
XLogP8.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 58.80
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC/C(=C\CC(C)(OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C=C)C(C)=O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is UFCBLOOHGWZHRJ-FRIYDQOGSA-N. The full InChI is InChI=1S/C32H53F3O5Si/c1-15-17-25(32(33,34)35)18-19-31(12,24(6)36)39-26(37)20-22(4)30(10,11)28(38)23(5)27(21(3)16-2)40-41(13,14)29(7,8)9/h15-16,18,21-23,27H,1-2,17,19-20H2,3-14H3/b25-18+/t21?,22-,23+,27-,31?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 602.85 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59732598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).