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

C28H31NO4S — CID 10116530

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

(2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 10116530) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

• Compound Name: (2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
• PubChem CID: 10116530
• Molecular Formula: C28H31NO4S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.20
• IUPAC Name: (2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
• SMILES: C[C@@H]1C[C@@H](C)N(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1
• InChI: InChI=1S/C28H31NO4S/c1-18-14-19(2)29(17-18)12-13-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)15-21)34-26-16-23(31)8-11-25(26)33-27/h3-11,15-16,18-19,27-28,30-31H,12-14,17H2,1-2H3/t18-,19-,27+,28-/m1/s1
• InChIKey: AHMXKFCHLJFGJF-FNZLKOBSSA-N
• XLogP: 6.17
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 10116530) is (2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

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

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

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

The InChIKey is AHMXKFCHLJFGJF-FNZLKOBSSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-18-14-19(2)29(17-18)12-13-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)15-21)34-26-16-23(31)8-11-25(26)33-27/h3-11,15-16,18-19,27-28,30-31H,12-14,17H2,1-2H3/t18-,19-,27+,28-/m1/s1.

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

(2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 477.63 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 10116530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).