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

C23H21FO4 — CID 58070857

IUPAC(1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(Oc2ccccc2F)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21FO4/c1-11-9-13(27-15-6-4-3-5-14(15)24)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-20,25H,7-8H2,1-2H3/t16-,17+,19+,20-/m0/s1
InChIKeyLFNDETDUBFYKAD-CUDHKJQZSA-N
MW380.42 g/mol
LogP4.88
Rot. Bonds3

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

(1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58070857) has the molecular formula C23H21FO4 and a molecular weight of 380.42 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-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-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58070857
Molecular FormulaC23H21FO4
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name(1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(Oc2ccccc2F)cc(C)c1C1=C(O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21FO4/c1-11-9-13(27-15-6-4-3-5-14(15)24)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-20,25H,7-8H2,1-2H3/t16-,17+,19+,20-/m0/s1
InChIKeyLFNDETDUBFYKAD-CUDHKJQZSA-N
XLogP4.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-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-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58070857) is (1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-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-fluorophenoxy)-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-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(Oc2ccccc2F)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-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is LFNDETDUBFYKAD-CUDHKJQZSA-N. The full InChI is InChI=1S/C23H21FO4/c1-11-9-13(27-15-6-4-3-5-14(15)24)10-12(2)18(11)21-22(25)19-16-7-8-17(28-16)20(19)23(21)26/h3-6,9-10,16-17,19-20,25H,7-8H2,1-2H3/t16-,17+,19+,20-/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 380.42 g/mol, XLogP of 4.88, 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-fluorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58070857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).