6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde

C37H55FO9S2 — CID 91521544

IUPAC6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(C)OC(C)C1C=O.COC1C(O)C(C)OC(C)C1Sc1ccccc1.COC1C(O)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C14H20O3S.C13H17FO3S.C10H18O3/c1-9-12(15)13(16-3)14(10(2)17-9)18-11-7-5-4-6-8-11;1-8-10(15)11(16-2)12(13(14)17-8)18-9-6-4-3-5-7-9;1-6-7(2)13-8(3)9(5-11)10(6)12-4/h4-10,12-15H,1-3H3;3-8,10-13,15H,1-2H3;5-10H,1-4H3
InChIKeyRKPNDKLRDGJPSX-UHFFFAOYSA-N
MW726.97 g/mol
LogP5.83
Rot. Bonds8

About 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde

6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde (PubChem CID 91521544) has the molecular formula C37H55FO9S2 and a molecular weight of 726.97 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
PubChem CID91521544
Molecular FormulaC37H55FO9S2
Molecular Weight726.97 g/mol
Exact Mass726.33
IUPAC Name6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(C)OC(C)C1C=O.COC1C(O)C(C)OC(C)C1Sc1ccccc1.COC1C(O)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C14H20O3S.C13H17FO3S.C10H18O3/c1-9-12(15)13(16-3)14(10(2)17-9)18-11-7-5-4-6-8-11;1-8-10(15)11(16-2)12(13(14)17-8)18-9-6-4-3-5-7-9;1-6-7(2)13-8(3)9(5-11)10(6)12-4/h4-10,12-15H,1-3H3;3-8,10-13,15H,1-2H3;5-10H,1-4H3
InChIKeyRKPNDKLRDGJPSX-UHFFFAOYSA-N
XLogP5.83
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.97
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

6-[6-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729296
6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
CID 91013378
4-Methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
CID 91427889

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The IUPAC name of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde (CID 91521544) is 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The canonical SMILES for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde is COC1C(C)C(C)OC(C)C1C=O.COC1C(O)C(C)OC(C)C1Sc1ccccc1.COC1C(O)C(C)OC(F)C1Sc1ccccc1.
What is the InChIKey of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The InChIKey is RKPNDKLRDGJPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S.C13H17FO3S.C10H18O3/c1-9-12(15)13(16-3)14(10(2)17-9)18-11-7-5-4-6-8-11;1-8-10(15)11(16-2)12(13(14)17-8)18-9-6-4-3-5-7-9;1-6-7(2)13-8(3)9(5-11)10(6)12-4/h4-10,12-15H,1-3H3;3-8,10-13,15H,1-2H3;5-10H,1-4H3.
What are the key properties of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde has a molecular weight of 726.97 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,6-dimethyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde is sourced from PubChem (CID 91521544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).