(1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C24H22F3NO3 — CID 123872325

IUPAC(1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ncccc4C(F)(F)F)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H22F3NO3/c1-10-7-11(2)16(12(3)8-10)18-21(29)17-15-9-13(23(31-15)19(17)22(18)30)20-14(24(25,26)27)5-4-6-28-20/h4-8,13,15,17-19,23H,9H2,1-3H3/t13-,15-,17-,18?,19+,23+/m0/s1
InChIKeyAMAUIJBMCIMYSM-SDOOSACYSA-N
MW429.44 g/mol
LogP4.45
Rot. Bonds2

About (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123872325) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123872325
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name(1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ncccc4C(F)(F)F)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H22F3NO3/c1-10-7-11(2)16(12(3)8-10)18-21(29)17-15-9-13(23(31-15)19(17)22(18)30)20-14(24(25,26)27)5-4-6-28-20/h4-8,13,15,17-19,23H,9H2,1-3H3/t13-,15-,17-,18?,19+,23+/m0/s1
InChIKeyAMAUIJBMCIMYSM-SDOOSACYSA-N
XLogP4.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123872325) is (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@H]4c4ncccc4C(F)(F)F)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is AMAUIJBMCIMYSM-SDOOSACYSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-10-7-11(2)16(12(3)8-10)18-21(29)17-15-9-13(23(31-15)19(17)22(18)30)20-14(24(25,26)27)5-4-6-28-20/h4-8,13,15,17-19,23H,9H2,1-3H3/t13-,15-,17-,18?,19+,23+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 429.44 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-8-[3-(trifluoromethyl)-2-pyridinyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123872325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).