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

C23H19F7O3 — CID 21308076

IUPAC(3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@]2(C[C@@H](c3ccc(C(F)(F)F)cc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H19F7O3/c24-15-4-1-12(2-5-15)19-17(20(31)32)7-8-21(19)10-13(11-33-21)16-6-3-14(22(25,26)27)9-18(16)23(28,29)30/h1-6,9,13,17,19H,7-8,10-11H2,(H,31,32)/t13-,17+,19-,21-/m1/s1
InChIKeyOAKSDZMMAURIQG-AWSUFOADSA-N
MW476.39 g/mol
LogP6.38
Rot. Bonds3

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

(3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 21308076) has the molecular formula C23H19F7O3 and a molecular weight of 476.39 g/mol. Its IUPAC name is (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid
PubChem CID21308076
Molecular FormulaC23H19F7O3
Molecular Weight476.39 g/mol
Exact Mass476.12
IUPAC Name(3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@]2(C[C@@H](c3ccc(C(F)(F)F)cc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H19F7O3/c24-15-4-1-12(2-5-15)19-17(20(31)32)7-8-21(19)10-13(11-33-21)16-6-3-14(22(25,26)27)9-18(16)23(28,29)30/h1-6,9,13,17,19H,7-8,10-11H2,(H,31,32)/t13-,17+,19-,21-/m1/s1
InChIKeyOAKSDZMMAURIQG-AWSUFOADSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(+/-)-trans-3-(3,5-Bis(trifluoromethyl)benzyloxy)-2-phenylcyclopentanecarboxylic acid
CID 44415423
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10138779
(5R,6S,7S)-6-(4-fluorophenyl)-3-(2,5-bis-(trifluoromethyl)phenyl)-1-oxaspiro[4.4]non-3-ene-7-carboxylic acid methyl ester
CID 15403245
(3S,5R,6S,7S)-6-(4-Fluorophenyl)-3-(2,5-bis-(trifluoromethyl)phenyl)-1-oxaspiro[4.4]nonane-7-carboxylic acid methyl ester
CID 15403246
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 15403254
Methyl 3-[2,5-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 54144926
Methyl 9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 54537603
Methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 57169406
2alpha-(4-Fluorophenyl)-3beta-[[(R)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl]oxy]cyclopentane-1beta-carboxylic acid
CID 57901967
cis-(1R,2R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 57901977
(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid
CID 67670040
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 67670083

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid (CID 21308076) is (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@H]1CC[C@@]2(C[C@@H](c3ccc(C(F)(F)F)cc3C(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is OAKSDZMMAURIQG-AWSUFOADSA-N. The full InChI is InChI=1S/C23H19F7O3/c24-15-4-1-12(2-5-15)19-17(20(31)32)7-8-21(19)10-13(11-33-21)16-6-3-14(22(25,26)27)9-18(16)23(28,29)30/h1-6,9,13,17,19H,7-8,10-11H2,(H,31,32)/t13-,17+,19-,21-/m1/s1.
What are the key properties of (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid?
(3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 476.39 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S)-3-[2,4-bis(trifluoromethyl)phenyl]-9-(4-fluorophenyl)-1-oxaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 21308076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).