(3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

C33H41NO2S — CID 67597433

About (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 67597433) has the molecular formula C33H41NO2S and a molecular weight of 515.76 g/mol. Its IUPAC name is (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
• PubChem CID: 67597433
• Molecular Formula: C33H41NO2S
• Molecular Weight: 515.76 g/mol
• Exact Mass: 515.29
• IUPAC Name: (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
• SMILES: Oc1ccc2c(c1)[C@H](c1ccc(SCCCCCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
• InChI: InChI=1S/C33H41NO2S/c35-28-16-19-32-30(24-28)33(31(25-36-32)26-12-6-5-7-13-26)27-14-17-29(18-15-27)37-23-11-4-2-1-3-8-20-34-21-9-10-22-34/h5-7,12-19,24,31,33,35H,1-4,8-11,20-23,25H2/t31-,33-/m0/s1
• InChIKey: NJTDPFZMQBDWGZ-WEZIJMHWSA-N
• XLogP: 8.23
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.76
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?

The IUPAC name of (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 67597433) is (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

What is the SMILES notation for (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?

The canonical SMILES for (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)[C@H](c1ccc(SCCCCCCCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2.

What is the InChIKey of (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?

The InChIKey is NJTDPFZMQBDWGZ-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H41NO2S/c35-28-16-19-32-30(24-28)33(31(25-36-32)26-12-6-5-7-13-26)27-14-17-29(18-15-27)37-23-11-4-2-1-3-8-20-34-21-9-10-22-34/h5-7,12-19,24,31,33,35H,1-4,8-11,20-23,25H2/t31-,33-/m0/s1.

What are the key properties of (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?

(3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 515.76 g/mol, XLogP of 8.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 67597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).