(2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C23H21FO3 — CID 129147291

IUPAC(2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O
InChIInChI=1S/C23H21FO3/c1-2-12-11-14(13-3-6-15(24)7-4-13)5-8-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-18,20-21,25H,2,9-10H2,1H3/t17?,18?,20-,21+/m0/s1
InChIKeyFGWPHHFPZODLAG-RRIIRSAJSA-N
MW364.42 g/mol
LogP4.70
Rot. Bonds3

About (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 129147291) has the molecular formula C23H21FO3 and a molecular weight of 364.42 g/mol. Its IUPAC name is (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID129147291
Molecular FormulaC23H21FO3
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name(2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O
InChIInChI=1S/C23H21FO3/c1-2-12-11-14(13-3-6-15(24)7-4-13)5-8-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-18,20-21,25H,2,9-10H2,1H3/t17?,18?,20-,21+/m0/s1
InChIKeyFGWPHHFPZODLAG-RRIIRSAJSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 129147291) is (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1cc(-c2ccc(F)cc2)ccc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O.
What is the InChIKey of (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is FGWPHHFPZODLAG-RRIIRSAJSA-N. The full InChI is InChI=1S/C23H21FO3/c1-2-12-11-14(13-3-6-15(24)7-4-13)5-8-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-18,20-21,25H,2,9-10H2,1H3/t17?,18?,20-,21+/m0/s1.
What are the key properties of (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 364.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 129147291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).