(2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C24H21FO3 — CID 143758775

IUPAC(2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(C=C4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H21FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27/h4-10,17,19,21,24,27H,1-3H3/t17?,19-,21+,24?/m0/s1
InChIKeyFUCUGXYMPVGLEL-MCBDARDXSA-N
MW376.43 g/mol
LogP4.70
Rot. Bonds2

About (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 143758775) has the molecular formula C24H21FO3 and a molecular weight of 376.43 g/mol. Its IUPAC name is (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID143758775
Molecular FormulaC24H21FO3
Molecular Weight376.43 g/mol
Exact Mass376.15
IUPAC Name(2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCc1cc(C)c(C2=C(O)[C@@H]3C4OC(C=C4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C24H21FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27/h4-10,17,19,21,24,27H,1-3H3/t17?,19-,21+,24?/m0/s1
InChIKeyFUCUGXYMPVGLEL-MCBDARDXSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 143758775) is (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is Cc1cc(C)c(C2=C(O)[C@@H]3C4OC(C=C4c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is FUCUGXYMPVGLEL-MCBDARDXSA-N. The full InChI is InChI=1S/C24H21FO3/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(14-4-6-15(25)7-5-14)24(28-17)21(19)23(20)27/h4-10,17,19,21,24,27H,1-3H3/t17?,19-,21+,24?/m0/s1.
What are the key properties of (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 376.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 143758775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).