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

C25H38O8S — CID 71228409

IUPAC[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1CC(C)OC(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C25H38O8S/c1-14-13-17(28-6)20(33-24(27)25(3,4)5)22(30-14)32-19-15(2)31-23(18(26)21(19)29-7)34-16-11-9-8-10-12-16/h8-12,14-15,17-23,26H,13H2,1-7H3
InChIKeyZISWGAIUDXMBJM-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.39
Rot. Bonds7

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

[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 71228409) has the molecular formula C25H38O8S and a molecular weight of 498.64 g/mol. Its IUPAC name is [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID71228409
Molecular FormulaC25H38O8S
Molecular Weight498.64 g/mol
Exact Mass498.23
IUPAC Name[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCOC1CC(C)OC(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)C1OC(=O)C(C)(C)C
InChIInChI=1S/C25H38O8S/c1-14-13-17(28-6)20(33-24(27)25(3,4)5)22(30-14)32-19-15(2)31-23(18(26)21(19)29-7)34-16-11-9-8-10-12-16/h8-12,14-15,17-23,26H,13H2,1-7H3
InChIKeyZISWGAIUDXMBJM-UHFFFAOYSA-N
XLogP3.39
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-bromophenyl)sulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 44409162
[(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
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
Gal(b1-3)Glc(b)-SPh
CID 178341957
(2S,3R,4S,5S,6R)-2-(Phenylsulfinyl)-6-((pivaloyloxy)methyl)tetrahydro-2H-pyran-3,4,5-triyl tris(2,2-dimethylpropanoate)
CID 10865083
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
[6-(Benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14410153
[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
4-Fluorophenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53712799
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
2-[5-Ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
CID 89390646

Frequently Asked Questions

What is the IUPAC name of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 71228409) is [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is COC1CC(C)OC(OC2C(C)OC(Sc3ccccc3)C(O)C2OC)C1OC(=O)C(C)(C)C.
What is the InChIKey of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ZISWGAIUDXMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O8S/c1-14-13-17(28-6)20(33-24(27)25(3,4)5)22(30-14)32-19-15(2)31-23(18(26)21(19)29-7)34-16-11-9-8-10-12-16/h8-12,14-15,17-23,26H,13H2,1-7H3.
What are the key properties of [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate?
[2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 498.64 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-hydroxy-4-methoxy-2-methyl-6-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71228409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).