4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one

C22H22O2 — CID 76808013

IUPAC4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCc1cccc(-c2ccc(C)c(C3=C(O)C4CCC(C4)C3=O)c2)c1
InChIInChI=1S/C22H22O2/c1-13-4-3-5-15(10-13)16-7-6-14(2)19(12-16)20-21(23)17-8-9-18(11-17)22(20)24/h3-7,10,12,17-18,23H,8-9,11H2,1-2H3
InChIKeyQHDMYFHDEFTNJQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.24
Rot. Bonds2

About 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one

4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76808013) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one
PubChem CID76808013
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCc1cccc(-c2ccc(C)c(C3=C(O)C4CCC(C4)C3=O)c2)c1
InChIInChI=1S/C22H22O2/c1-13-4-3-5-15(10-13)16-7-6-14(2)19(12-16)20-21(23)17-8-9-18(11-17)22(20)24/h3-7,10,12,17-18,23H,8-9,11H2,1-2H3
InChIKeyQHDMYFHDEFTNJQ-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one (CID 76808013) is 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one is Cc1cccc(-c2ccc(C)c(C3=C(O)C4CCC(C4)C3=O)c2)c1.
What is the InChIKey of 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QHDMYFHDEFTNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-13-4-3-5-15(10-13)16-7-6-14(2)19(12-16)20-21(23)17-8-9-18(11-17)22(20)24/h3-7,10,12,17-18,23H,8-9,11H2,1-2H3.
What are the key properties of 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one?
4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 318.42 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76808013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).