Home > Compound List > Compound details
14260-99-2 molecular structure
click picture or here to close

methyl (1S,4aS,5S,7aS)-7-[(acetyloxy)methyl]-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

ChemBase ID: 305122
Molecular Formular: C19H26O12
Molecular Mass: 446.40254
Monoisotopic Mass: 446.14242627
SMILES and InChIs

SMILES:
[C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(=C[C@@H]2O)COC(=O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
InChIKey:
YSOBQIMODQOGKQ-HOZAMIDDSA-N

Cite this record

CBID:305122 http://www.chembase.cn/molecule-305122.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1S,4aS,5S,7aS)-7-[(acetyloxy)methyl]-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
IUPAC Traditional name
methyl (1S,4aS,5S,7aS)-7-[(acetyloxy)methyl]-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate
Synonyms
Daphylloside
CAS Number
14260-99-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01530
Data Source Data ID Price
BioBioPha
BBP01530 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.204478  H Acceptors 10 
H Donor LogD (pH = 5.5) -2.9264634 
LogD (pH = 7.4) -2.92647  Log P -2.9264631 
Molar Refractivity 99.0966 cm3 Polarizability 40.175026 Å3
Polar Surface Area 181.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle