(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C23H20F2O4 — CID 58070860

IUPAC(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(Oc2ccc(F)cc2F)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H20F2O4/c1-10-7-13(28-15-4-3-12(24)9-14(15)25)8-11(2)18(10)21-22(26)19-16-5-6-17(29-16)20(19)23(21)27/h3-4,7-9,16-17,19-20,26H,5-6H2,1-2H3/t16-,17+,19+,20-/m0/s1
InChIKeyWIRFKHAPZDKZNO-CUDHKJQZSA-N
MW398.41 g/mol
LogP5.02
Rot. Bonds3

About (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58070860) has the molecular formula C23H20F2O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58070860
Molecular FormulaC23H20F2O4
Molecular Weight398.41 g/mol
Exact Mass398.13
IUPAC Name(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(Oc2ccc(F)cc2F)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H20F2O4/c1-10-7-13(28-15-4-3-12(24)9-14(15)25)8-11(2)18(10)21-22(26)19-16-5-6-17(29-16)20(19)23(21)27/h3-4,7-9,16-17,19-20,26H,5-6H2,1-2H3/t16-,17+,19+,20-/m0/s1
InChIKeyWIRFKHAPZDKZNO-CUDHKJQZSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58070860) is (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(Oc2ccc(F)cc2F)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is WIRFKHAPZDKZNO-CUDHKJQZSA-N. The full InChI is InChI=1S/C23H20F2O4/c1-10-7-13(28-15-4-3-12(24)9-14(15)25)8-11(2)18(10)21-22(26)19-16-5-6-17(29-16)20(19)23(21)27/h3-4,7-9,16-17,19-20,26H,5-6H2,1-2H3/t16-,17+,19+,20-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 398.41 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58070860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).