2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol

C29H37NO4S — CID 142823270

About 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol

2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol (PubChem CID 142823270) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol
• PubChem CID: 142823270
• Molecular Formula: C29H37NO4S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol
• SMILES: CC1CCN([C@@H](C)COc2ccccc2)C1C.Oc1ccc2c(c1)SCCO2.Oc1ccccc1
• InChI: InChI=1S/C15H23NO.C8H8O2S.C6H6O/c1-12-9-10-16(14(12)3)13(2)11-17-15-7-5-4-6-8-15;9-6-1-2-7-8(5-6)11-4-3-10-7;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;1-2,5,9H,3-4H2;1-5,7H/t12?,13-,14?;;/m0../s1
• InChIKey: AULXYHXZFQRAJI-GSWVDDCDSA-N
• XLogP: 6.45
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol?

The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol (CID 142823270) is 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol.

What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol?

The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol is CC1CCN([C@@H](C)COc2ccccc2)C1C.Oc1ccc2c(c1)SCCO2.Oc1ccccc1.

What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol?

The InChIKey is AULXYHXZFQRAJI-GSWVDDCDSA-N. The full InChI is InChI=1S/C15H23NO.C8H8O2S.C6H6O/c1-12-9-10-16(14(12)3)13(2)11-17-15-7-5-4-6-8-15;9-6-1-2-7-8(5-6)11-4-3-10-7;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;1-2,5,9H,3-4H2;1-5,7H/t12?,13-,14?;;/m0../s1.

What are the key properties of 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol?

2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol has a molecular weight of 495.69 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol is sourced from PubChem (CID 142823270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).