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

C24H21F7O3 — CID 15403246

IUPACmethyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(C[C@@H](c3cc(C(F)(F)F)ccc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H21F7O3/c1-33-21(32)17-8-9-22(20(17)13-2-5-16(25)6-3-13)11-14(12-34-22)18-10-15(23(26,27)28)4-7-19(18)24(29,30)31/h2-7,10,14,17,20H,8-9,11-12H2,1H3/t14-,17+,20-,22-/m1/s1
InChIKeyXBJSUCDQUSIZST-UVLUGAHPSA-N
MW490.42 g/mol
LogP6.47
Rot. Bonds3

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

methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate (PubChem CID 15403246) has the molecular formula C24H21F7O3 and a molecular weight of 490.42 g/mol. Its IUPAC name is methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate
PubChem CID15403246
Molecular FormulaC24H21F7O3
Molecular Weight490.42 g/mol
Exact Mass490.14
IUPAC Namemethyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(C[C@@H](c3cc(C(F)(F)F)ccc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H21F7O3/c1-33-21(32)17-8-9-22(20(17)13-2-5-16(25)6-3-13)11-14(12-34-22)18-10-15(23(26,27)28)4-7-19(18)24(29,30)31/h2-7,10,14,17,20H,8-9,11-12H2,1H3/t14-,17+,20-,22-/m1/s1
InChIKeyXBJSUCDQUSIZST-UVLUGAHPSA-N
XLogP6.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate (CID 15403246) is methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@H]1CC[C@@]2(C[C@@H](c3cc(C(F)(F)F)ccc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate?
The InChIKey is XBJSUCDQUSIZST-UVLUGAHPSA-N. The full InChI is InChI=1S/C24H21F7O3/c1-33-21(32)17-8-9-22(20(17)13-2-5-16(25)6-3-13)11-14(12-34-22)18-10-15(23(26,27)28)4-7-19(18)24(29,30)31/h2-7,10,14,17,20H,8-9,11-12H2,1H3/t14-,17+,20-,22-/m1/s1.
What are the key properties of methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate?
methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate has a molecular weight of 490.42 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,8S,9S)-3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 15403246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).