(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

C27H28FNO4S — CID 10116761

About (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 10116761) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

• Compound Name: (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
• PubChem CID: 10116761
• Molecular Formula: C27H28FNO4S
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.17
• IUPAC Name: (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
• SMILES: C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)c(F)c4S[C@@H]3c3ccc(O)cc3)cc2)C1
• InChI: InChI=1S/C27H28FNO4S/c1-17-12-13-29(16-17)14-15-32-21-8-4-18(5-9-21)25-26(19-2-6-20(30)7-3-19)34-27-23(33-25)11-10-22(31)24(27)28/h2-11,17,25-26,30-31H,12-16H2,1H3/t17-,25-,26+/m0/s1
• InChIKey: PXGIHOGVAKPHSL-CQEOPILBSA-N
• XLogP: 5.92
• 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	481.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?

The IUPAC name of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 10116761) is (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

What is the SMILES notation for (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?

The canonical SMILES for (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)c(F)c4S[C@@H]3c3ccc(O)cc3)cc2)C1.

What is the InChIKey of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?

The InChIKey is PXGIHOGVAKPHSL-CQEOPILBSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-17-12-13-29(16-17)14-15-32-21-8-4-18(5-9-21)25-26(19-2-6-20(30)7-3-19)34-27-23(33-25)11-10-22(31)24(27)28/h2-11,17,25-26,30-31H,12-16H2,1H3/t17-,25-,26+/m0/s1.

What are the key properties of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?

(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 481.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 10116761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).