(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one

C19H15F3O3 — CID 102277256

IUPAC(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESO=C1CC[C@@]2(c3ccccc3)O[C@@H]1[C@H](c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C19H15F3O3/c20-19(21,22)14-8-6-12(7-9-14)16-17-15(23)10-11-18(24-16,25-17)13-4-2-1-3-5-13/h1-9,16-17H,10-11H2/t16-,17-,18-/m0/s1
InChIKeySXADWHQAMNPLGE-BZSNNMDCSA-N
MW348.32 g/mol
LogP4.38
Rot. Bonds2

About (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one

(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 102277256) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID102277256
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESO=C1CC[C@@]2(c3ccccc3)O[C@@H]1[C@H](c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C19H15F3O3/c20-19(21,22)14-8-6-12(7-9-14)16-17-15(23)10-11-18(24-16,25-17)13-4-2-1-3-5-13/h1-9,16-17H,10-11H2/t16-,17-,18-/m0/s1
InChIKeySXADWHQAMNPLGE-BZSNNMDCSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 102277256) is (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one is O=C1CC[C@@]2(c3ccccc3)O[C@@H]1[C@H](c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is SXADWHQAMNPLGE-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H15F3O3/c20-19(21,22)14-8-6-12(7-9-14)16-17-15(23)10-11-18(24-16,25-17)13-4-2-1-3-5-13/h1-9,16-17H,10-11H2/t16-,17-,18-/m0/s1.
What are the key properties of (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 348.32 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 102277256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).