(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one

C22H17F3O5 — CID 73349375

IUPAC(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
SMILESC[C@]12C=C3C(=O)OC(c4ccc(C(F)(F)F)cc4)C[C@@]3(OO1)OC2c1ccccc1
InChIInChI=1S/C22H17F3O5/c1-20-11-16-19(26)27-17(13-7-9-15(10-8-13)22(23,24)25)12-21(16,30-29-20)28-18(20)14-5-3-2-4-6-14/h2-11,17-18H,12H2,1H3/t17?,18?,20-,21+/m1/s1
InChIKeyTTWWMNDNYMMOHF-FMFRFZGHSA-N
MW418.37 g/mol
LogP4.81
Rot. Bonds2

About (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one

(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one (PubChem CID 73349375) has the molecular formula C22H17F3O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one.

Molecular Properties

Compound Name(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
PubChem CID73349375
Molecular FormulaC22H17F3O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC Name(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
SMILESC[C@]12C=C3C(=O)OC(c4ccc(C(F)(F)F)cc4)C[C@@]3(OO1)OC2c1ccccc1
InChIInChI=1S/C22H17F3O5/c1-20-11-16-19(26)27-17(13-7-9-15(10-8-13)22(23,24)25)12-21(16,30-29-20)28-18(20)14-5-3-2-4-6-14/h2-11,17-18H,12H2,1H3/t17?,18?,20-,21+/m1/s1
InChIKeyTTWWMNDNYMMOHF-FMFRFZGHSA-N
XLogP4.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The IUPAC name of (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one (CID 73349375) is (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one.
What is the SMILES notation for (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The canonical SMILES for (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one is C[C@]12C=C3C(=O)OC(c4ccc(C(F)(F)F)cc4)C[C@@]3(OO1)OC2c1ccccc1.
What is the InChIKey of (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The InChIKey is TTWWMNDNYMMOHF-FMFRFZGHSA-N. The full InChI is InChI=1S/C22H17F3O5/c1-20-11-16-19(26)27-17(13-7-9-15(10-8-13)22(23,24)25)12-21(16,30-29-20)28-18(20)14-5-3-2-4-6-14/h2-11,17-18H,12H2,1H3/t17?,18?,20-,21+/m1/s1.
What are the key properties of (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one has a molecular weight of 418.37 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one is sourced from PubChem (CID 73349375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).