[(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

C31H51F3O5Si — CID 59131085

IUPAC[(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
SMILESC=CC/C(=C\CC(OC(=O)C[C@H](C)C(C)(C)C(=O)C(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/C31H51F3O5Si/c1-14-16-24(31(32,33)34)17-18-25(23(6)35)38-26(36)19-21(4)30(10,11)28(37)22(5)27(20(3)15-2)39-40(12,13)29(7,8)9/h14-15,17,20-22,25,27H,1-2,16,18-19H2,3-13H3/b24-17+/t20-,21-,22?,25?,27-/m0/s1
InChIKeyJXNFPRJDYVZLJX-WLTXNZMJSA-N
MW588.82 g/mol
LogP8.41
Rot. Bonds16

About [(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

[(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 (PubChem CID 59131085) has the molecular formula C31H51F3O5Si and a molecular weight of 588.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59131085
Molecular FormulaC31H51F3O5Si
Molecular Weight588.82 g/mol
Exact Mass588.35
IUPAC Name[(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
SMILESC=CC/C(=C\CC(OC(=O)C[C@H](C)C(C)(C)C(=O)C(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/C31H51F3O5Si/c1-14-16-24(31(32,33)34)17-18-25(23(6)35)38-26(36)19-21(4)30(10,11)28(37)22(5)27(20(3)15-2)39-40(12,13)29(7,8)9/h14-15,17,20-22,25,27H,1-2,16,18-19H2,3-13H3/b24-17+/t20-,21-,22?,25?,27-/m0/s1
InChIKeyJXNFPRJDYVZLJX-WLTXNZMJSA-N
XLogP8.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 58.41
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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Related Compounds

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CID 59732568
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CID 59732574
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CID 70331792

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC/C(=C\CC(OC(=O)C[C@H](C)C(C)(C)C(=O)C(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 [(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?
The InChIKey is JXNFPRJDYVZLJX-WLTXNZMJSA-N. The full InChI is InChI=1S/C31H51F3O5Si/c1-14-16-24(31(32,33)34)17-18-25(23(6)35)38-26(36)19-21(4)30(10,11)28(37)22(5)27(20(3)15-2)39-40(12,13)29(7,8)9/h14-15,17,20-22,25,27H,1-2,16,18-19H2,3-13H3/b24-17+/t20-,21-,22?,25?,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.82 g/mol, XLogP of 8.41, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59131085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).