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64790-68-7 molecular structure
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9-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy}-7H-furo[3,2-g]chromen-7-one

ChemBase ID: 304507
Molecular Formular: C19H20O6
Molecular Mass: 344.3585
Monoisotopic Mass: 344.12598836
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)ccc(=O)o3)OC[C@@H]1C(C)(C)OC(O1)(C)C)occ2
Canonical SMILES:
O=c1ccc2c(o1)c(OC[C@H]1OC(OC1(C)C)(C)C)c1c(c2)cco1
InChI:
InChI=1S/C19H20O6/c1-18(2)13(24-19(3,4)25-18)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)23-16(11)17/h5-9,13H,10H2,1-4H3/t13-/m1/s1
InChIKey:
YCWZUJWUYQAIBF-CYBMUJFWSA-N

Cite this record

CBID:304507 http://www.chembase.cn/molecule-304507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy}-7H-furo[3,2-g]chromen-7-one
IUPAC Traditional name
9-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy}furo[3,2-g]chromen-7-one
Synonyms
O-Isopropylideneheraclenol
Heraclenol acetonide
CAS Number
64790-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00717
Data Source Data ID Price
BioBioPha
BBP00717 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8639512  LogD (pH = 7.4) 2.8639512 
Log P 2.8639512  Molar Refractivity 90.3717 cm3
Polarizability 36.157547 Å3 Polar Surface Area 67.13 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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