(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

C26H28NO4S+ — CID 59120793

About (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 59120793) has the molecular formula C26H28NO4S+ and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

• Compound Name: (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
• PubChem CID: 59120793
• Molecular Formula: C26H28NO4S+
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.17
• IUPAC Name: (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
• SMILES: Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCCC3)cc2)c1
• InChI: InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/p+1/t25-,26+/m0/s1
• InChIKey: CABPHYRAHPMSMC-IZZNHLLZSA-O
• XLogP: 4.12
• TPSA: 63.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 59120793) is (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

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

The canonical SMILES for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCCC3)cc2)c1.

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

The InChIKey is CABPHYRAHPMSMC-IZZNHLLZSA-O. The full InChI is InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/p+1/t25-,26+/m0/s1.

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

(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 450.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 59120793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).