4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

C22H20O3S — CID 59120724

IUPAC4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3ccc(C)c(C)c3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-13-3-12-19-20(14(13)2)25-21(15-4-8-17(23)9-5-15)22(26-19)16-6-10-18(24)11-7-16/h3-12,21-24H,1-2H3/t21-,22+/m1/s1/i/hT
InChIKeyVECOMOKKYQZCJN-KFVXEHIGSA-N
MW366.47 g/mol
LogP5.68
Rot. Bonds3

About 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol

4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (PubChem CID 59120724) has the molecular formula C22H20O3S and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
PubChem CID59120724
Molecular FormulaC22H20O3S
Molecular Weight366.47 g/mol
Exact Mass366.12
IUPAC Name4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
SMILES[3H]Oc1ccc([C@@H]2Sc3ccc(C)c(C)c3O[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C22H20O3S/c1-13-3-12-19-20(14(13)2)25-21(15-4-8-17(23)9-5-15)22(26-19)16-6-10-18(24)11-7-16/h3-12,21-24H,1-2H3/t21-,22+/m1/s1/i/hT
InChIKeyVECOMOKKYQZCJN-KFVXEHIGSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The IUPAC name of 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol (CID 59120724) is 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is [3H]Oc1ccc([C@@H]2Sc3ccc(C)c(C)c3O[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
The InChIKey is VECOMOKKYQZCJN-KFVXEHIGSA-N. The full InChI is InChI=1S/C22H20O3S/c1-13-3-12-19-20(14(13)2)25-21(15-4-8-17(23)9-5-15)22(26-19)16-6-10-18(24)11-7-16/h3-12,21-24H,1-2H3/t21-,22+/m1/s1/i/hT.
What are the key properties of 4-[(2R,3S)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol?
4-[(2R,3S)-7,8-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)-7,8-dimethyl-3-(4-tritiooxyphenyl)-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol is sourced from PubChem (CID 59120724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).