[5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate

C45H57FO12S2 — CID 58784432

IUPAC[5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
SMILESCOC1C(OC(=O)c2ccccc2)C(C)OC(OC2C(C)OC(OC3C(C)OC(F)C(Sc4ccccc4)C3OC)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C45H57FO12S2/c1-25-32(35(50-8)38(40(46)52-25)59-29-21-15-11-16-22-29)57-43-39(60-30-23-17-12-18-24-30)36(51-9)33(27(3)54-43)56-42-37(58-44(48)45(4,5)6)34(49-7)31(26(2)53-42)55-41(47)28-19-13-10-14-20-28/h10-27,31-40,42-43H,1-9H3
InChIKeyDFOAMFUJJRBXCS-UHFFFAOYSA-N
MW873.07 g/mol
LogP7.51
Rot. Bonds14

About [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate

[5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 58784432) has the molecular formula C45H57FO12S2 and a molecular weight of 873.07 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
PubChem CID58784432
Molecular FormulaC45H57FO12S2
Molecular Weight873.07 g/mol
Exact Mass872.33
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
SMILESCOC1C(OC(=O)c2ccccc2)C(C)OC(OC2C(C)OC(OC3C(C)OC(F)C(Sc4ccccc4)C3OC)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C45H57FO12S2/c1-25-32(35(50-8)38(40(46)52-25)59-29-21-15-11-16-22-29)57-43-39(60-30-23-17-12-18-24-30)36(51-9)33(27(3)54-43)56-42-37(58-44(48)45(4,5)6)34(49-7)31(26(2)53-42)55-41(47)28-19-13-10-14-20-28/h10-27,31-40,42-43H,1-9H3
InChIKeyDFOAMFUJJRBXCS-UHFFFAOYSA-N
XLogP7.51
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate (CID 58784432) is [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate is COC1C(OC(=O)c2ccccc2)C(C)OC(OC2C(C)OC(OC3C(C)OC(F)C(Sc4ccccc4)C3OC)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is DFOAMFUJJRBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57FO12S2/c1-25-32(35(50-8)38(40(46)52-25)59-29-21-15-11-16-22-29)57-43-39(60-30-23-17-12-18-24-30)36(51-9)33(27(3)54-43)56-42-37(58-44(48)45(4,5)6)34(49-7)31(26(2)53-42)55-41(47)28-19-13-10-14-20-28/h10-27,31-40,42-43H,1-9H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
[5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 873.07 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-6-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 58784432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).