[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate

C25H38O8S — CID 71228409

IUPAC[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1CC(C)OC(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C25H38O8S/c1-14-13-17(28-6)20(33-24(27)25(3,4)5)22(30-14)32-19-15(2)31-23(18(26)21(19)29-7)34-16-11-9-8-10-12-16/h8-12,14-15,17-23,26H,13H2,1-7H3
InChIKeyZISWGAIUDXMBJM-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.39
Rot. Bonds7

About [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate

[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 71228409) has the molecular formula C25H38O8S and a molecular weight of 498.64 g/mol. Its IUPAC name is [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID71228409
Molecular FormulaC25H38O8S
Molecular Weight498.64 g/mol
Exact Mass498.23
IUPAC Name[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1CC(C)OC(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C25H38O8S/c1-14-13-17(28-6)20(33-24(27)25(3,4)5)22(30-14)32-19-15(2)31-23(18(26)21(19)29-7)34-16-11-9-8-10-12-16/h8-12,14-15,17-23,26H,13H2,1-7H3
InChIKeyZISWGAIUDXMBJM-UHFFFAOYSA-N
XLogP3.39
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 71228409) is [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is COC1CC(C)OC(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ZISWGAIUDXMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O8S/c1-14-13-17(28-6)20(33-24(27)25(3,4)5)22(30-14)32-19-15(2)31-23(18(26)21(19)29-7)34-16-11-9-8-10-12-16/h8-12,14-15,17-23,26H,13H2,1-7H3.
What are the key properties of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 498.64 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71228409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).