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

C27H34O13S — CID 163566267

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCOc1cc(OS(=O)(=O)Oc2ccccc2OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2C)cc(OC)c1CO
InChIInChI=1S/C27H34O13S/c1-15-16(2)27(38-25(14-35-17(3)29)26(15)36-18(4)30)37-21-9-7-8-10-22(21)40-41(31,32)39-19-11-23(33-5)20(13-28)24(12-19)34-6/h7-12,15-16,25-28H,13-14H2,1-6H3/t15-,16-,25-,26-,27?/m1/s1
InChIKeyFLNJXNJNKZSOIG-ZVELHCGYSA-N
MW598.62 g/mol
LogP2.77
Rot. Bonds12

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

[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 163566267) has the molecular formula C27H34O13S and a molecular weight of 598.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
PubChem CID163566267
Molecular FormulaC27H34O13S
Molecular Weight598.62 g/mol
Exact Mass598.17
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCOc1cc(OS(=O)(=O)Oc2ccccc2OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2C)cc(OC)c1CO
InChIInChI=1S/C27H34O13S/c1-15-16(2)27(38-25(14-35-17(3)29)26(15)36-18(4)30)37-21-9-7-8-10-22(21)40-41(31,32)39-19-11-23(33-5)20(13-28)24(12-19)34-6/h7-12,15-16,25-28H,13-14H2,1-6H3/t15-,16-,25-,26-,27?/m1/s1
InChIKeyFLNJXNJNKZSOIG-ZVELHCGYSA-N
XLogP2.77
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
CID 163944856
[(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
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[difluoro(oxo)-λ6-sulfanylidene]amino]phenoxy]oxan-2-yl]methyl acetate
CID 154977845
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate (CID 163566267) is [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate is COc1cc(OS(=O)(=O)Oc2ccccc2OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2C)cc(OC)c1CO.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is FLNJXNJNKZSOIG-ZVELHCGYSA-N. The full InChI is InChI=1S/C27H34O13S/c1-15-16(2)27(38-25(14-35-17(3)29)26(15)36-18(4)30)37-21-9-7-8-10-22(21)40-41(31,32)39-19-11-23(33-5)20(13-28)24(12-19)34-6/h7-12,15-16,25-28H,13-14H2,1-6H3/t15-,16-,25-,26-,27?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 598.62 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163566267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).