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14957-38-1 molecular structure
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7-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one

ChemBase ID: 305622
Molecular Formular: C19H24O5
Molecular Mass: 332.39086
Monoisotopic Mass: 332.16237387
SMILES and InChIs

SMILES:
c1c(cc2c(c1)ccc(=O)o2)OC/C=C(/CC[C@H](C(C)(C)O)O)\C
Canonical SMILES:
C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O
InChI:
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1
InChIKey:
QYYKWTUUCOTGNS-JIIJFUIFSA-N

Cite this record

CBID:305622 http://www.chembase.cn/molecule-305622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one
IUPAC Traditional name
7-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one
Synonyms
Marmin
CAS Number
14957-38-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02182
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.842452  H Acceptors
H Donor LogD (pH = 5.5) 2.5062099 
LogD (pH = 7.4) 2.5062099  Log P 2.5062099 
Molar Refractivity 93.2802 cm3 Polarizability 35.791794 Å3
Polar Surface Area 75.99 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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