methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate

C23H19F5O3 — CID 15403254

IUPACmethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(C=C(c3cc(C(F)(F)F)ccc3F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H19F5O3/c1-30-21(29)17-8-9-22(20(17)13-2-5-16(24)6-3-13)11-14(12-31-22)18-10-15(23(26,27)28)4-7-19(18)25/h2-7,10-11,17,20H,8-9,12H2,1H3/t17-,20+,22+/m0/s1
InChIKeyAFQNSYBXNUZZTM-UCNVEGJOSA-N
MW438.39 g/mol
LogP5.50
Rot. Bonds3

About methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate

methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate (PubChem CID 15403254) has the molecular formula C23H19F5O3 and a molecular weight of 438.39 g/mol. Its IUPAC name is methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
PubChem CID15403254
Molecular FormulaC23H19F5O3
Molecular Weight438.39 g/mol
Exact Mass438.13
IUPAC Namemethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(C=C(c3cc(C(F)(F)F)ccc3F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H19F5O3/c1-30-21(29)17-8-9-22(20(17)13-2-5-16(24)6-3-13)11-14(12-31-22)18-10-15(23(26,27)28)4-7-19(18)25/h2-7,10-11,17,20H,8-9,12H2,1H3/t17-,20+,22+/m0/s1
InChIKeyAFQNSYBXNUZZTM-UCNVEGJOSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The IUPAC name of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate (CID 15403254) is methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate.
What is the SMILES notation for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The canonical SMILES for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate is COC(=O)[C@H]1CC[C@@]2(C=C(c3cc(C(F)(F)F)ccc3F)CO2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The InChIKey is AFQNSYBXNUZZTM-UCNVEGJOSA-N. The full InChI is InChI=1S/C23H19F5O3/c1-30-21(29)17-8-9-22(20(17)13-2-5-16(24)6-3-13)11-14(12-31-22)18-10-15(23(26,27)28)4-7-19(18)25/h2-7,10-11,17,20H,8-9,12H2,1H3/t17-,20+,22+/m0/s1.
What are the key properties of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate has a molecular weight of 438.39 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate is sourced from PubChem (CID 15403254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).