Home > Compound List > Compound details
35481-77-7 molecular structure
click picture or here to close

(1R,2S,4R,5R,8S,9S,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one

ChemBase ID: 304596
Molecular Formular: C15H18O6
Molecular Mass: 294.29982
Monoisotopic Mass: 294.1103383
SMILES and InChIs

SMILES:
[C@@]12([C@@]3([C@@H]4[C@@H]([C@@H]([C@H]1OC[C@]2([C@H]1[C@@H]3O1)O)OC4=O)C(=C)C)O)C
Canonical SMILES:
O=C1O[C@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3([C@@]1([C@@H]2OC3)C)O)C(=C)C
InChI:
InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3/t6-,7+,8-,9+,10+,11-,13-,14+,15-/m0/s1
InChIKey:
IKTUZVAVHCTHSU-BBBSVKPWSA-N

Cite this record

CBID:304596 http://www.chembase.cn/molecule-304596.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4R,5R,8S,9S,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one
IUPAC Traditional name
(1R,2S,4R,5R,8S,9S,12S,13R,14R)-1,5-dihydroxy-13-methyl-14-(prop-1-en-2-yl)-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one
Synonyms
Corianin
CAS Number
35481-77-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00817
Data Source Data ID Price
BioBioPha
BBP00817 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.289102  H Acceptors
H Donor LogD (pH = 5.5) -0.6623661 
LogD (pH = 7.4) -0.66237164  Log P -0.66236603 
Molar Refractivity 67.4668 cm3 Polarizability 28.007757 Å3
Polar Surface Area 88.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder 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