(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride

C27H30ClNO4S — CID 10152337

About (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride

(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride (PubChem CID 10152337) has the molecular formula C27H30ClNO4S and a molecular weight of 500.06 g/mol. Its IUPAC name is (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride.

Molecular Properties

• Compound Name: (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
• PubChem CID: 10152337
• Molecular Formula: C27H30ClNO4S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.16
• IUPAC Name: (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
• SMILES: C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.Cl
• InChI: InChI=1S/C27H29NO4S.ClH/c1-18-11-12-28(17-18)13-14-31-23-8-5-19(6-9-23)26-27(20-3-2-4-21(29)15-20)33-25-16-22(30)7-10-24(25)32-26;/h2-10,15-16,18,26-27,29-30H,11-14,17H2,1H3;1H/t18-,26+,27-;/m1./s1
• InChIKey: XYNBDWAUUVIFAY-ZOFOIVMJSA-N
• XLogP: 6.21
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

The IUPAC name of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride (CID 10152337) is (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride.

What is the SMILES notation for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

The canonical SMILES for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride is C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.Cl.

What is the InChIKey of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

The InChIKey is XYNBDWAUUVIFAY-ZOFOIVMJSA-N. The full InChI is InChI=1S/C27H29NO4S.ClH/c1-18-11-12-28(17-18)13-14-31-23-8-5-19(6-9-23)26-27(20-3-2-4-21(29)15-20)33-25-16-22(30)7-10-24(25)32-26;/h2-10,15-16,18,26-27,29-30H,11-14,17H2,1H3;1H/t18-,26+,27-;/m1./s1.

What are the key properties of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride?

(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride has a molecular weight of 500.06 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride is sourced from PubChem (CID 10152337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).