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

C27H29NO4S — CID 10115709

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

(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 10115709) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2S,3R)-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)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
• PubChem CID: 10115709
• Molecular Formula: C27H29NO4S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.18
• IUPAC Name: (2S,3R)-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)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
• InChI: InChI=1S/C27H29NO4S/c1-18-12-13-28(17-18)14-15-31-23-9-4-19(5-10-23)26-27(20-2-6-21(29)7-3-20)33-25-16-22(30)8-11-24(25)32-26/h2-11,16,18,26-27,29-30H,12-15,17H2,1H3/t18-,26-,27+/m0/s1
• InChIKey: CTKCIBJHOHRDAM-RHLLTPQKSA-N
• XLogP: 5.79
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-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)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 10115709) is (2S,3R)-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)-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)-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)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.

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

The InChIKey is CTKCIBJHOHRDAM-RHLLTPQKSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-18-12-13-28(17-18)14-15-31-23-9-4-19(5-10-23)26-27(20-2-6-21(29)7-3-20)33-25-16-22(30)8-11-24(25)32-26/h2-11,16,18,26-27,29-30H,12-15,17H2,1H3/t18-,26-,27+/m0/s1.

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

(2S,3R)-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 463.60 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-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 10115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).