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

C28H29FO5 — CID 58070870

IUPAC[(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(Oc2ccc(F)cc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C28H29FO5/c1-14-12-18(32-17-8-6-16(29)7-9-17)13-15(2)21(14)24-25(30)22-19-10-11-20(33-19)23(22)26(24)34-27(31)28(3,4)5/h6-9,12-13,19-20,22-23H,10-11H2,1-5H3/t19-,20+,22+,23-/m1/s1
InChIKeyVVQJVHNFXPBJDO-DWQJTFDBSA-N
MW464.53 g/mol
LogP5.91
Rot. Bonds4

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

[(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (PubChem CID 58070870) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
PubChem CID58070870
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name[(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(Oc2ccc(F)cc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C28H29FO5/c1-14-12-18(32-17-8-6-16(29)7-9-17)13-15(2)21(14)24-25(30)22-19-10-11-20(33-19)23(22)26(24)34-27(31)28(3,4)5/h6-9,12-13,19-20,22-23H,10-11H2,1-5H3/t19-,20+,22+,23-/m1/s1
InChIKeyVVQJVHNFXPBJDO-DWQJTFDBSA-N
XLogP5.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (CID 58070870) is [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is Cc1cc(Oc2ccc(F)cc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)[C@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is VVQJVHNFXPBJDO-DWQJTFDBSA-N. The full InChI is InChI=1S/C28H29FO5/c1-14-12-18(32-17-8-6-16(29)7-9-17)13-15(2)21(14)24-25(30)22-19-10-11-20(33-19)23(22)26(24)34-27(31)28(3,4)5/h6-9,12-13,19-20,22-23H,10-11H2,1-5H3/t19-,20+,22+,23-/m1/s1.
What are the key properties of [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
[(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate has a molecular weight of 464.53 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58070870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).