(4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol

C30H34F5NO5S — CID 58666060

About (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol

(4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol (PubChem CID 58666060) has the molecular formula C30H34F5NO5S and a molecular weight of 615.66 g/mol. Its IUPAC name is (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol
• PubChem CID: 58666060
• Molecular Formula: C30H34F5NO5S
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.21
• IUPAC Name: (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2[C@@H]1CCc1ncc(CCCCS(=O)CCCC(F)(F)C(F)(F)F)o1
• InChI: InChI=1S/C30H34F5NO5S/c1-28(20-6-8-21(37)9-7-20)19-40-26-17-22(38)10-11-24(26)25(28)12-13-27-36-18-23(41-27)5-2-3-15-42(39)16-4-14-29(31,32)30(33,34)35/h6-11,17-18,25,37-38H,2-5,12-16,19H2,1H3/t25-,28?,42?/m0/s1
• InChIKey: MRESNWBGIXPXFC-XDUOHAAZSA-N
• XLogP: 7.20
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol?

The IUPAC name of (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol (CID 58666060) is (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol.

What is the SMILES notation for (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol?

The canonical SMILES for (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2[C@@H]1CCc1ncc(CCCCS(=O)CCCC(F)(F)C(F)(F)F)o1.

What is the InChIKey of (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol?

The InChIKey is MRESNWBGIXPXFC-XDUOHAAZSA-N. The full InChI is InChI=1S/C30H34F5NO5S/c1-28(20-6-8-21(37)9-7-20)19-40-26-17-22(38)10-11-24(26)25(28)12-13-27-36-18-23(41-27)5-2-3-15-42(39)16-4-14-29(31,32)30(33,34)35/h6-11,17-18,25,37-38H,2-5,12-16,19H2,1H3/t25-,28?,42?/m0/s1.

What are the key properties of (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol?

(4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol has a molecular weight of 615.66 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 58666060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).