(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C25H24ClFO3 — CID 118125578

IUPAC(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)C1(C)CC[C@@]2(C)O1
InChIInChI=1S/C25H24ClFO3/c1-4-13-5-6-14(16-8-7-15(26)12-18(16)27)11-17(13)19-22(28)20-21(23(19)29)25(3)10-9-24(20,2)30-25/h5-8,11-12,20-21,28H,4,9-10H2,1-3H3/t20-,21+,24-,25?/m1/s1
InChIKeyPWYSYTSQGGVDEY-SUWQDCQESA-N
MW426.92 g/mol
LogP6.13
Rot. Bonds3

About (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 118125578) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID118125578
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Name(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)C1(C)CC[C@@]2(C)O1
InChIInChI=1S/C25H24ClFO3/c1-4-13-5-6-14(16-8-7-15(26)12-18(16)27)11-17(13)19-22(28)20-21(23(19)29)25(3)10-9-24(20,2)30-25/h5-8,11-12,20-21,28H,4,9-10H2,1-3H3/t20-,21+,24-,25?/m1/s1
InChIKeyPWYSYTSQGGVDEY-SUWQDCQESA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-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 (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 118125578) is (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@H]2[C@@H](C1=O)C1(C)CC[C@@]2(C)O1.
What is the InChIKey of (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is PWYSYTSQGGVDEY-SUWQDCQESA-N. The full InChI is InChI=1S/C25H24ClFO3/c1-4-13-5-6-14(16-8-7-15(26)12-18(16)27)11-17(13)19-22(28)20-21(23(19)29)25(3)10-9-24(20,2)30-25/h5-8,11-12,20-21,28H,4,9-10H2,1-3H3/t20-,21+,24-,25?/m1/s1.
What are the key properties of (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 426.92 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 118125578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).