[(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

C43H43FO7 — CID 68547337

About [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol

[(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (PubChem CID 68547337) has the molecular formula C43H43FO7 and a molecular weight of 690.81 g/mol. Its IUPAC name is [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

Molecular Properties

• Compound Name: [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
• PubChem CID: 68547337
• Molecular Formula: C43H43FO7
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.30
• IUPAC Name: [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
• SMILES: CCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C4OCc3ccccc3)ccc2F)cc1
• InChI: InChI=1S/C43H43FO7/c1-2-46-37-21-18-31(19-22-37)24-35-25-36(20-23-38(35)44)43-41(49-28-34-16-10-5-11-17-34)39(47-26-32-12-6-3-7-13-32)40(42(29-45,51-43)30-50-43)48-27-33-14-8-4-9-15-33/h3-23,25,39-41,45H,2,24,26-30H2,1H3/t39-,40+,41?,42?,43?/m0/s1
• InChIKey: PUIAHWDSNUDEBZ-HJMHGFTOSA-N
• XLogP: 7.52
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

The IUPAC name of [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol (CID 68547337) is [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol.

What is the SMILES notation for [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

The canonical SMILES for [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is CCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C4OCc3ccccc3)ccc2F)cc1.

What is the InChIKey of [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

The InChIKey is PUIAHWDSNUDEBZ-HJMHGFTOSA-N. The full InChI is InChI=1S/C43H43FO7/c1-2-46-37-21-18-31(19-22-37)24-35-25-36(20-23-38(35)44)43-41(49-28-34-16-10-5-11-17-34)39(47-26-32-12-6-3-7-13-32)40(42(29-45,51-43)30-50-43)48-27-33-14-8-4-9-15-33/h3-23,25,39-41,45H,2,24,26-30H2,1H3/t39-,40+,41?,42?,43?/m0/s1.

What are the key properties of [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol?

[(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol has a molecular weight of 690.81 g/mol, XLogP of 7.52, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol is sourced from PubChem (CID 68547337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).