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164251391 molecular structure
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4,5-bis(acetyloxy)-6-methoxy-2-{[(4-methylbenzenesulfonyl)oxy]methyl}oxan-3-yl acetate

ChemBase ID: 195481
Molecular Formular: C20H26O11S
Molecular Mass: 474.47884
Monoisotopic Mass: 474.11958265
SMILES and InChIs

SMILES:
S(=O)(=O)(OCC1C(C(C(C(O1)OC)OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(cc1)C
Canonical SMILES:
COC1OC(COS(=O)(=O)c2ccc(cc2)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C20H26O11S/c1-11-6-8-15(9-7-11)32(24,25)27-10-16-17(28-12(2)21)18(29-13(3)22)19(30-14(4)23)20(26-5)31-16/h6-9,16-20H,10H2,1-5H3
InChIKey:
DYNSMQWMUMIXJH-UHFFFAOYSA-N

Cite this record

CBID:195481 http://www.chembase.cn/molecule-195481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-bis(acetyloxy)-6-methoxy-2-{[(4-methylbenzenesulfonyl)oxy]methyl}oxan-3-yl acetate
IUPAC Traditional name
4,5-bis(acetyloxy)-6-methoxy-2-{[(4-methylbenzenesulfonyl)oxy]methyl}oxan-3-yl acetate
PubChem SID
164251391
PubChem CID
3774742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3774742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5980753  LogD (pH = 7.4) 1.5980753 
Log P 1.5980753  Molar Refractivity 106.0718 cm3
Polarizability 44.103962 Å3 Polar Surface Area 140.73 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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