1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol

C46H43F3O5 — CID 134833761

IUPAC1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol
SMILESOC(C(OCc1ccccc1)C(OCc1ccccc1)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C46H43F3O5/c47-46(48,49)44(50)43(53-33-37-23-11-3-12-24-37)42(52-32-36-21-9-2-10-22-36)41(51-31-35-19-7-1-8-20-35)34-54-45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,41-44,50H,31-34H2
InChIKeyVKYQTXDSFGPEBZ-UHFFFAOYSA-N
MW732.84 g/mol
LogP9.67
Rot. Bonds18

About 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol

1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol (PubChem CID 134833761) has the molecular formula C46H43F3O5 and a molecular weight of 732.84 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol
PubChem CID134833761
Molecular FormulaC46H43F3O5
Molecular Weight732.84 g/mol
Exact Mass732.31
IUPAC Name1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol
SMILESOC(C(OCc1ccccc1)C(OCc1ccccc1)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C46H43F3O5/c47-46(48,49)44(50)43(53-33-37-23-11-3-12-24-37)42(52-32-36-21-9-2-10-22-36)41(51-31-35-19-7-1-8-20-35)34-54-45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,41-44,50H,31-34H2
InChIKeyVKYQTXDSFGPEBZ-UHFFFAOYSA-N
XLogP9.67
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol (CID 134833761) is 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol is OC(C(OCc1ccccc1)C(OCc1ccccc1)C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol?
The InChIKey is VKYQTXDSFGPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F3O5/c47-46(48,49)44(50)43(53-33-37-23-11-3-12-24-37)42(52-32-36-21-9-2-10-22-36)41(51-31-35-19-7-1-8-20-35)34-54-45(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,41-44,50H,31-34H2.
What are the key properties of 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol?
1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol has a molecular weight of 732.84 g/mol, XLogP of 9.67, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,4,5-tris(phenylmethoxy)-6-trityloxyhexan-2-ol is sourced from PubChem (CID 134833761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).