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

C23H35FO6S — CID 91013378

IUPAC6-fluoro-4-methoxy-2-methyl-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(F)C1Sc1ccccc1
InChIInChI=1S/C13H17FO3S.C10H18O3/c1-8-10(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/h3-8,10-13,15H,1-2H3;5-10H,1-4H3
InChIKeyFJOBUWWGAKRHSO-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.50
Rot. Bonds5

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

6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde (PubChem CID 91013378) has the molecular formula C23H35FO6S and a molecular weight of 458.59 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-2-methyl-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-2,5,6-trimethyloxane-3-carbaldehyde
PubChem CID91013378
Molecular FormulaC23H35FO6S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name6-fluoro-4-methoxy-2-methyl-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(F)C1Sc1ccccc1
InChIInChI=1S/C13H17FO3S.C10H18O3/c1-8-10(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/h3-8,10-13,15H,1-2H3;5-10H,1-4H3
InChIKeyFJOBUWWGAKRHSO-UHFFFAOYSA-N
XLogP3.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729294
6-(5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729295
4-Methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
CID 91427889
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
S-(4-methylphenyl) 2-[(2R,4R,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 57343127
S-(4-methylphenyl) 2-[(2R,4S,4aS,8aR)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 57343128
S-(4-methylphenyl) 2-[(2S,4S,4aR,8aS)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 101800231
S-(4-methylphenyl) 2-[(2S,4R,4aR,8aS)-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethanethioate
CID 101800232

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-2-methyl-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-2,5,6-trimethyloxane-3-carbaldehyde (CID 91013378) is 6-fluoro-4-methoxy-2-methyl-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-2,5,6-trimethyloxane-3-carbaldehyde?
The canonical SMILES for 6-fluoro-4-methoxy-2-methyl-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(F)C1Sc1ccccc1.
What is the InChIKey of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
The InChIKey is FJOBUWWGAKRHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S.C10H18O3/c1-8-10(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/h3-8,10-13,15H,1-2H3;5-10H,1-4H3.
What are the key properties of 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde?
6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde has a molecular weight of 458.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-ol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde is sourced from PubChem (CID 91013378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).