(2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

C29H35NO4S — CID 142818585

About (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

(2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 142818585) has the molecular formula C29H35NO4S and a molecular weight of 493.67 g/mol. Its IUPAC name is (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

• Compound Name: (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
• PubChem CID: 142818585
• Molecular Formula: C29H35NO4S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.23
• IUPAC Name: (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
• SMILES: CCC1CCN(CCOc2ccccc2)[C@@H]1C.Oc1ccc([C@@H]2COc3ccc(O)cc3S2)cc1
• InChI: InChI=1S/C15H23NO.C14H12O3S/c1-3-14-9-10-16(13(14)2)11-12-17-15-7-5-4-6-8-15;15-10-3-1-9(2-4-10)14-8-17-12-6-5-11(16)7-13(12)18-14/h4-8,13-14H,3,9-12H2,1-2H3;1-7,14-16H,8H2/t13-,14?;14-/m10/s1
• InChIKey: RCDVGCQKKXEINA-KUVUGNBJSA-N
• XLogP: 6.51
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?

The IUPAC name of (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 142818585) is (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

What is the SMILES notation for (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?

The canonical SMILES for (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is CCC1CCN(CCOc2ccccc2)[C@@H]1C.Oc1ccc([C@@H]2COc3ccc(O)cc3S2)cc1.

What is the InChIKey of (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?

The InChIKey is RCDVGCQKKXEINA-KUVUGNBJSA-N. The full InChI is InChI=1S/C15H23NO.C14H12O3S/c1-3-14-9-10-16(13(14)2)11-12-17-15-7-5-4-6-8-15;15-10-3-1-9(2-4-10)14-8-17-12-6-5-11(16)7-13(12)18-14/h4-8,13-14H,3,9-12H2,1-2H3;1-7,14-16H,8H2/t13-,14?;14-/m10/s1.

What are the key properties of (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?

(2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 493.67 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 142818585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).