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

C39H55FO10S2 — CID 59065463

IUPAC[2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1C(C)C(C)OC(OC2C(C)OC(OC3C(C)OC(F)C(Sc4ccccc4)C3OC)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C39H55FO10S2/c1-21-22(2)46-36(32(27(21)42-8)50-38(41)39(5,6)7)48-29-24(4)47-37(34(31(29)44-10)52-26-19-15-12-16-20-26)49-28-23(3)45-35(40)33(30(28)43-9)51-25-17-13-11-14-18-25/h11-24,27-37H,1-10H3
InChIKeyNQJDVQIEWCMUAU-UHFFFAOYSA-N
MW766.99 g/mol
LogP6.92
Rot. Bonds12

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

[2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 59065463) has the molecular formula C39H55FO10S2 and a molecular weight of 766.99 g/mol. Its IUPAC name is [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID59065463
Molecular FormulaC39H55FO10S2
Molecular Weight766.99 g/mol
Exact Mass766.32
IUPAC Name[2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1C(C)C(C)OC(OC2C(C)OC(OC3C(C)OC(F)C(Sc4ccccc4)C3OC)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C39H55FO10S2/c1-21-22(2)46-36(32(27(21)42-8)50-38(41)39(5,6)7)48-29-24(4)47-37(34(31(29)44-10)52-26-19-15-12-16-20-26)49-28-23(3)45-35(40)33(30(28)43-9)51-25-17-13-11-14-18-25/h11-24,27-37H,1-10H3
InChIKeyNQJDVQIEWCMUAU-UHFFFAOYSA-N
XLogP6.92
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-2-(acetoxymethyl)-6-(o-tolylsulfanyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 375924
4-fluorophenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 13384943
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
3-trifluoromethylphenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 54395317
[(5E)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 58784433
[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
[2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 72422994
[(5Z)-2-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 153220716
Phenyl 2,3,6-tri-o-acetyl-4-o-(2,3,4,6-tetra-o-acetylhexopyranosyl)-1-thiohexopyranoside
CID 219895
[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate
CID 134844701
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018036

Frequently Asked Questions

What is the IUPAC name of [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate (CID 59065463) is [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate is COC1C(C)C(C)OC(OC2C(C)OC(OC3C(C)OC(F)C(Sc4ccccc4)C3OC)C(Sc3ccccc3)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is NQJDVQIEWCMUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55FO10S2/c1-21-22(2)46-36(32(27(21)42-8)50-38(41)39(5,6)7)48-29-24(4)47-37(34(31(29)44-10)52-26-19-15-12-16-20-26)49-28-23(3)45-35(40)33(30(28)43-9)51-25-17-13-11-14-18-25/h11-24,27-37H,1-10H3.
What are the key properties of [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate?
[2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 766.99 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl]oxy-4-methoxy-5,6-dimethyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59065463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).