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61240-34-4 molecular structure
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(1R,5R,6R,7R)-7-(2H-1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione

ChemBase ID: 306395
Molecular Formular: C20H20O5
Molecular Mass: 340.3698
Monoisotopic Mass: 340.13107374
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)c1cc2c(cc1)OCO2)C
Canonical SMILES:
C=CC[C@]12C=C(OC)C(=O)[C@H](C2=O)[C@@H]([C@H]1C)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H20O5/c1-4-7-20-9-15(23-3)18(21)17(19(20)22)16(11(20)2)12-5-6-13-14(8-12)25-10-24-13/h4-6,8-9,11,16-17H,1,7,10H2,2-3H3/t11-,16+,17+,20+/m1/s1
InChIKey:
YCTWRMSXONXESR-NBSNSOTFSA-N

Cite this record

CBID:306395 http://www.chembase.cn/molecule-306395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R,6R,7R)-7-(2H-1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
IUPAC Traditional name
(1R,5R,6R,7R)-7-(2H-1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione
Synonyms
Denudadione C
CAS Number
61240-34-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03230
Data Source Data ID Price
BioBioPha
BBP03230 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.322055  H Acceptors
H Donor LogD (pH = 5.5) 3.50739 
LogD (pH = 7.4) 3.50739  Log P 3.50739 
Molar Refractivity 92.8055 cm3 Polarizability 35.64218 Å3
Polar Surface Area 61.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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