6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde

C22H31FO6S — CID 18729297

IUPAC6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)OC(C)C1C=O
InChIInChI=1S/C22H31FO6S/c1-12-17(25-4)16(11-24)13(2)28-22(12)29-18-14(3)27-21(23)20(19(18)26-5)30-15-9-7-6-8-10-15/h6-14,16-22H,1-5H3
InChIKeyKUXPKYCQENJOGK-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.47
Rot. Bonds7

About 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde

6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde (PubChem CID 18729297) has the molecular formula C22H31FO6S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde.

Molecular Properties

Compound Name6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
PubChem CID18729297
Molecular FormulaC22H31FO6S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
SMILESCOC1C(C)C(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)OC(C)C1C=O
InChIInChI=1S/C22H31FO6S/c1-12-17(25-4)16(11-24)13(2)28-22(12)29-18-14(3)27-21(23)20(19(18)26-5)30-15-9-7-6-8-10-15/h6-14,16-22H,1-5H3
InChIKeyKUXPKYCQENJOGK-UHFFFAOYSA-N
XLogP3.47
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde with MolForge

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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-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-formyl-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 59065480
6-(5-Hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde
CID 18729295
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
CID 129192301
[(3R,4S,6R)-3,5-diacetyloxy-6-[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-4-methyloxan-2-yl]methyl acetate
CID 129192314
[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
CID 167681089
[(2R,3S,4R,6S)-3-acetyloxy-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-4-yl]methyl acetate
CID 11742987

Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
The IUPAC name of 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde (CID 18729297) is 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde.
What is the SMILES notation for 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
The canonical SMILES for 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde is COC1C(C)C(OC2C(C)OC(F)C(Sc3ccccc3)C2OC)OC(C)C1C=O.
What is the InChIKey of 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
The InChIKey is KUXPKYCQENJOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO6S/c1-12-17(25-4)16(11-24)13(2)28-22(12)29-18-14(3)27-21(23)20(19(18)26-5)30-15-9-7-6-8-10-15/h6-14,16-22H,1-5H3.
What are the key properties of 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde?
6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde has a molecular weight of 442.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2,5-dimethyloxane-3-carbaldehyde is sourced from PubChem (CID 18729297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).