(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one

C22H26O2 — CID 59103663

IUPAC(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one
SMILESCc1ccc(C[C@H]2C[C@@H](c3ccc(C)c(C)c3)COC2=O)cc1C
InChIInChI=1S/C22H26O2/c1-14-5-7-18(9-16(14)3)11-20-12-21(13-24-22(20)23)19-8-6-15(2)17(4)10-19/h5-10,20-21H,11-13H2,1-4H3/t20-,21+/m0/s1
InChIKeyUTEIGZRWYZWJBW-LEWJYISDSA-N
MW322.45 g/mol
LogP4.81
Rot. Bonds3

About (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one

(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one (PubChem CID 59103663) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one
PubChem CID59103663
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one
SMILESCc1ccc(C[C@H]2C[C@@H](c3ccc(C)c(C)c3)COC2=O)cc1C
InChIInChI=1S/C22H26O2/c1-14-5-7-18(9-16(14)3)11-20-12-21(13-24-22(20)23)19-8-6-15(2)17(4)10-19/h5-10,20-21H,11-13H2,1-4H3/t20-,21+/m0/s1
InChIKeyUTEIGZRWYZWJBW-LEWJYISDSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one 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 (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one?
The IUPAC name of (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one (CID 59103663) is (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one.
What is the SMILES notation for (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one?
The canonical SMILES for (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one is Cc1ccc(C[C@H]2C[C@@H](c3ccc(C)c(C)c3)COC2=O)cc1C.
What is the InChIKey of (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one?
The InChIKey is UTEIGZRWYZWJBW-LEWJYISDSA-N. The full InChI is InChI=1S/C22H26O2/c1-14-5-7-18(9-16(14)3)11-20-12-21(13-24-22(20)23)19-8-6-15(2)17(4)10-19/h5-10,20-21H,11-13H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one?
(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one has a molecular weight of 322.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one is sourced from PubChem (CID 59103663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).