[4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate

C54H49F3O12S — CID 135053273

About [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate

[4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 135053273) has the molecular formula C54H49F3O12S and a molecular weight of 979.04 g/mol. Its IUPAC name is [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate
• PubChem CID: 135053273
• Molecular Formula: C54H49F3O12S
• Molecular Weight: 979.04 g/mol
• Exact Mass: 978.29
• IUPAC Name: [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate
• SMILES: COc1cc(C)cc(C(=O)Oc2ccc(OC3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(OCc4ccccc4)cccc23)c1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C54H49F3O12S/c1-35-29-42(49(46(30-35)61-3)69-70(59,60)54(55,56)57)52(58)67-43-27-28-45(47-41(43)25-16-26-44(47)62-31-37-17-8-4-9-18-37)68-53-51(65-34-40-23-14-7-15-24-40)50(64-33-39-21-12-6-13-22-39)48(36(2)66-53)63-32-38-19-10-5-11-20-38/h4-30,36,48,50-51,53H,31-34H2,1-3H3/t36-,48-,50+,51+,53?/m0/s1
• InChIKey: ANXVOOUGIVIIRW-XYNVSWDMSA-N
• XLogP: 11.06
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.04
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate?

The IUPAC name of [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate (CID 135053273) is [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate.

What is the SMILES notation for [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate?

The canonical SMILES for [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate is COc1cc(C)cc(C(=O)Oc2ccc(OC3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(OCc4ccccc4)cccc23)c1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate?

The InChIKey is ANXVOOUGIVIIRW-XYNVSWDMSA-N. The full InChI is InChI=1S/C54H49F3O12S/c1-35-29-42(49(46(30-35)61-3)69-70(59,60)54(55,56)57)52(58)67-43-27-28-45(47-41(43)25-16-26-44(47)62-31-37-17-8-4-9-18-37)68-53-51(65-34-40-23-14-7-15-24-40)50(64-33-39-21-12-6-13-22-39)48(36(2)66-53)63-32-38-19-10-5-11-20-38/h4-30,36,48,50-51,53H,31-34H2,1-3H3/t36-,48-,50+,51+,53?/m0/s1.

What are the key properties of [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate?

[4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 979.04 g/mol, XLogP of 11.06, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 135053273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).