(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol

C32H46F3NO4S — CID 59110071

About (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol (PubChem CID 59110071) has the molecular formula C32H46F3NO4S and a molecular weight of 597.78 g/mol. Its IUPAC name is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol
• PubChem CID: 59110071
• Molecular Formula: C32H46F3NO4S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.31
• IUPAC Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol
• SMILES: CN(CCCCCS(=O)CCCC(F)(F)C(C)(C)F)CCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1
• InChI: InChI=1S/C32H46F3NO4S/c1-30(2,33)32(34,35)17-9-21-41(39)20-7-5-6-18-36(4)19-8-10-28-27-16-15-26(38)22-29(27)40-23-31(28,3)24-11-13-25(37)14-12-24/h11-16,22,28,37-38H,5-10,17-21,23H2,1-4H3/t28-,31-,41?/m1/s1
• InChIKey: NXIADZICNHIGHF-JFOQJZBPSA-N
• XLogP: 7.33
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol?

The IUPAC name of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol (CID 59110071) is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol.

What is the SMILES notation for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol?

The canonical SMILES for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol is CN(CCCCCS(=O)CCCC(F)(F)C(C)(C)F)CCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1.

What is the InChIKey of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol?

The InChIKey is NXIADZICNHIGHF-JFOQJZBPSA-N. The full InChI is InChI=1S/C32H46F3NO4S/c1-30(2,33)32(34,35)17-9-21-41(39)20-7-5-6-18-36(4)19-8-10-28-27-16-15-26(38)22-29(27)40-23-31(28,3)24-11-13-25(37)14-12-24/h11-16,22,28,37-38H,5-10,17-21,23H2,1-4H3/t28-,31-,41?/m1/s1.

What are the key properties of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol?

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol has a molecular weight of 597.78 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 59110071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).