(2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

• ChemBase ID: 2343
• Molecular Formular: C27H29NO4S
• Molecular Mass: 463.58846
• Monoisotopic Mass: 463.18172941
• SMILES: C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@H]1c1ccc(O)cc1)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@@H](N1CCCC1)C
• InChI: InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1
• InChIKey: UZOOIPXOYYJULJ-OALGXETFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol
• IUPAC Traditional name: compound 19
• Synonyms: Compound 19; Compound 18

Database IDs

• CAS Number: 31112-66-0
• PubChem SID: 160965794; 46506493; 46505605
• PubChem CID: 46936438

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3286734
• LogD (pH = 7.4): 3.7922926
• Log P: 5.0346613
• Molar Refractivity: 132.456 cm^3
• Polarizability: 51.765285 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.69
• LOG S: -5.42
• Solubility (Water): 1.78e-03 g/l

DETAILS

DrugBank - DB02615

Drug information: experimental

DrugBank - DB02715

Drug information: experimental