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

C25H23F3O4 — CID 123705550

IUPAC(1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-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]4c4ccccc4OC(F)(F)F)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C25H23F3O4/c1-11-8-12(2)18(13(3)9-11)20-22(29)19-17-10-15(24(31-17)21(19)23(20)30)14-6-4-5-7-16(14)32-25(26,27)28/h4-9,15,17,19-21,24H,10H2,1-3H3/t15-,17-,19-,20?,21+,24+/m0/s1
InChIKeyOTCIDEOBOFWHJV-VBMWPZLPSA-N
MW444.45 g/mol
LogP4.93
Rot. Bonds3

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

(1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123705550) has the molecular formula C25H23F3O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-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-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123705550
Molecular FormulaC25H23F3O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name(1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-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]4c4ccccc4OC(F)(F)F)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C25H23F3O4/c1-11-8-12(2)18(13(3)9-11)20-22(29)19-17-10-15(24(31-17)21(19)23(20)30)14-6-4-5-7-16(14)32-25(26,27)28/h4-9,15,17,19-21,24H,10H2,1-3H3/t15-,17-,19-,20?,21+,24+/m0/s1
InChIKeyOTCIDEOBOFWHJV-VBMWPZLPSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.93
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-[2-(trifluoromethoxy)phenyl]-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-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123705550) is (1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-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-[2-(trifluoromethoxy)phenyl]-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-[2-(trifluoromethoxy)phenyl]-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]4c4ccccc4OC(F)(F)F)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OTCIDEOBOFWHJV-VBMWPZLPSA-N. The full InChI is InChI=1S/C25H23F3O4/c1-11-8-12(2)18(13(3)9-11)20-22(29)19-17-10-15(24(31-17)21(19)23(20)30)14-6-4-5-7-16(14)32-25(26,27)28/h4-9,15,17,19-21,24H,10H2,1-3H3/t15-,17-,19-,20?,21+,24+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 444.45 g/mol, XLogP of 4.93, 3 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-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123705550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).