2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol

C20H29FO6S — CID 71228410

IUPAC2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
SMILESCOC1CC(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1O
InChIInChI=1S/C20H29FO6S/c1-11-10-14(23-3)15(22)20(25-11)27-16-12(2)26-19(21)18(17(16)24-4)28-13-8-6-5-7-9-13/h5-9,11-12,14-20,22H,10H2,1-4H3
InChIKeyNBOJAGBPVPUZOH-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.77
Rot. Bonds6

About 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol

2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol (PubChem CID 71228410) has the molecular formula C20H29FO6S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol.

Molecular Properties

Compound Name2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
PubChem CID71228410
Molecular FormulaC20H29FO6S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
SMILESCOC1CC(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1O
InChIInChI=1S/C20H29FO6S/c1-11-10-14(23-3)15(22)20(25-11)27-16-12(2)26-19(21)18(17(16)24-4)28-13-8-6-5-7-9-13/h5-9,11-12,14-20,22H,10H2,1-4H3
InChIKeyNBOJAGBPVPUZOH-UHFFFAOYSA-N
XLogP2.77
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol?
The IUPAC name of 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol (CID 71228410) is 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol.
What is the SMILES notation for 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol?
The canonical SMILES for 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol is COC1CC(C)OC(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)C1O.
What is the InChIKey of 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol?
The InChIKey is NBOJAGBPVPUZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO6S/c1-11-10-14(23-3)15(22)20(25-11)27-16-12(2)26-19(21)18(17(16)24-4)28-13-8-6-5-7-9-13/h5-9,11-12,14-20,22H,10H2,1-4H3.
What are the key properties of 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol?
2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol has a molecular weight of 416.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol is sourced from PubChem (CID 71228410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).