[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate

C25H30O11S — CID 163944856

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2OS(=O)(=O)Oc2ccc(CO)cc2)[C@H](C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C25H30O11S/c1-15-16(2)25(34-23(14-31-17(3)27)24(15)32-18(4)28)33-21-7-5-6-8-22(21)36-37(29,30)35-20-11-9-19(13-26)10-12-20/h5-12,15-16,23-26H,13-14H2,1-4H3/t15-,16-,23-,24-,25?/m1/s1
InChIKeyIPWGMFFGZZBEAB-KXQUFNKNSA-N
MW538.57 g/mol
LogP2.75
Rot. Bonds10

About [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 163944856) has the molecular formula C25H30O11S and a molecular weight of 538.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
PubChem CID163944856
Molecular FormulaC25H30O11S
Molecular Weight538.57 g/mol
Exact Mass538.15
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2OS(=O)(=O)Oc2ccc(CO)cc2)[C@H](C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C25H30O11S/c1-15-16(2)25(34-23(14-31-17(3)27)24(15)32-18(4)28)33-21-7-5-6-8-22(21)36-37(29,30)35-20-11-9-19(13-26)10-12-20/h5-12,15-16,23-26H,13-14H2,1-4H3/t15-,16-,23-,24-,25?/m1/s1
InChIKeyIPWGMFFGZZBEAB-KXQUFNKNSA-N
XLogP2.75
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
CID 163566267
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 142513559

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate (CID 163944856) is [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2OS(=O)(=O)Oc2ccc(CO)cc2)[C@H](C)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is IPWGMFFGZZBEAB-KXQUFNKNSA-N. The full InChI is InChI=1S/C25H30O11S/c1-15-16(2)25(34-23(14-31-17(3)27)24(15)32-18(4)28)33-21-7-5-6-8-22(21)36-37(29,30)35-20-11-9-19(13-26)10-12-20/h5-12,15-16,23-26H,13-14H2,1-4H3/t15-,16-,23-,24-,25?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 538.57 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).