4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

C22H20O3S — CID 59120751

IUPAC4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3c(C)cc(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-13-11-14(2)21-19(12-13)25-20(15-3-7-17(23)8-4-15)22(26-21)16-5-9-18(24)10-6-16/h3-12,20,22-24H,1-2H3/t20-,22+/m1/s1/i/hT
InChIKeyWTRZTMJXMRVYAT-QIWLZZEWSA-N
MW366.47 g/mol
LogP5.68
Rot. Bonds3

About 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120751) has the molecular formula C22H20O3S and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120751
Molecular FormulaC22H20O3S
Molecular Weight366.47 g/mol
Exact Mass366.12
IUPAC Name4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3c(C)cc(C)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-13-11-14(2)21-19(12-13)25-20(15-3-7-17(23)8-4-15)22(26-21)16-5-9-18(24)10-6-16/h3-12,20,22-24H,1-2H3/t20-,22+/m1/s1/i/hT
InChIKeyWTRZTMJXMRVYAT-QIWLZZEWSA-N
XLogP5.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol 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 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120751) is 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is [3H]Oc1ccc([C@@H]2Sc3c(C)cc(C)cc3O[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is WTRZTMJXMRVYAT-QIWLZZEWSA-N. The full InChI is InChI=1S/C22H20O3S/c1-13-11-14(2)21-19(12-13)25-20(15-3-7-17(23)8-4-15)22(26-21)16-5-9-18(24)10-6-16/h3-12,20,22-24H,1-2H3/t20-,22+/m1/s1/i/hT.
What are the key properties of 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol has a molecular weight of 366.47 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-5,7-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).