[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate

C32H41FO9S — CID 58784433

IUPAC[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1/C(=C(/OO)c2ccccc2)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C32H41FO9S/c1-18-22(24(42-35)20-14-10-8-11-15-20)25(36-6)27(41-31(34)32(3,4)5)30(39-18)40-23-19(2)38-29(33)28(26(23)37-7)43-21-16-12-9-13-17-21/h8-19,23,25-30,35H,1-7H3/b24-22+
InChIKeyWNPFZZODPSHRLK-ZNTNEXAZSA-N
MW620.74 g/mol
LogP5.88
Rot. Bonds9

About [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate

[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 58784433) has the molecular formula C32H41FO9S and a molecular weight of 620.74 g/mol. Its IUPAC name is [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID58784433
Molecular FormulaC32H41FO9S
Molecular Weight620.74 g/mol
Exact Mass620.25
IUPAC Name[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1/C(=C(/OO)c2ccccc2)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C32H41FO9S/c1-18-22(24(42-35)20-14-10-8-11-15-20)25(36-6)27(41-31(34)32(3,4)5)30(39-18)40-23-19(2)38-29(33)28(26(23)37-7)43-21-16-12-9-13-17-21/h8-19,23,25-30,35H,1-7H3/b24-22+
InChIKeyWNPFZZODPSHRLK-ZNTNEXAZSA-N
XLogP5.88
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 58784433) is [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is COC1/C(=C(/OO)c2ccccc2)C(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is WNPFZZODPSHRLK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C32H41FO9S/c1-18-22(24(42-35)20-14-10-8-11-15-20)25(36-6)27(41-31(34)32(3,4)5)30(39-18)40-23-19(2)38-29(33)28(26(23)37-7)43-21-16-12-9-13-17-21/h8-19,23,25-30,35H,1-7H3/b24-22+.
What are the key properties of [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 620.74 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58784433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).