[(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol

C35H37FO6 — CID 158269024

About [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol

[(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol (PubChem CID 158269024) has the molecular formula C35H37FO6 and a molecular weight of 572.67 g/mol. Its IUPAC name is [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol.

Molecular Properties

• Compound Name: [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
• PubChem CID: 158269024
• Molecular Formula: C35H37FO6
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.26
• IUPAC Name: [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
• SMILES: COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@H]2C(O)(c2ccc(C)cc2)c2ccc(C)cc2F)cc1
• InChI: InChI=1S/C35H37FO6/c1-22-7-10-26(11-8-22)35(38,29-20-9-23(2)21-30(29)36)32-31(41-33(3,4)42-32)34(37,24-12-16-27(39-5)17-13-24)25-14-18-28(40-6)19-15-25/h7-21,31-32,37-38H,1-6H3/t31-,32-,35?/m1/s1
• InChIKey: LCFJHVHMLKXMGP-CEVFFHDCSA-N
• XLogP: 6.15
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?

The IUPAC name of [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol (CID 158269024) is [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol.

What is the SMILES notation for [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?

The canonical SMILES for [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@H]2C(O)(c2ccc(C)cc2)c2ccc(C)cc2F)cc1.

What is the InChIKey of [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?

The InChIKey is LCFJHVHMLKXMGP-CEVFFHDCSA-N. The full InChI is InChI=1S/C35H37FO6/c1-22-7-10-26(11-8-22)35(38,29-20-9-23(2)21-30(29)36)32-31(41-33(3,4)42-32)34(37,24-12-16-27(39-5)17-13-24)25-14-18-28(40-6)19-15-25/h7-21,31-32,37-38H,1-6H3/t31-,32-,35?/m1/s1.

What are the key properties of [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol?

[(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol has a molecular weight of 572.67 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[(2-fluoro-4-methylphenyl)-hydroxy-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol is sourced from PubChem (CID 158269024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).