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270249-38-2 molecular structure
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(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 306162
Molecular Formular: C27H32O6
Molecular Mass: 452.53938
Monoisotopic Mass: 452.21988874
SMILES and InChIs

SMILES:
c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(cc(cc1)O)OC)OC)O
Canonical SMILES:
COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CC=C(C)C
InChI:
InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
InChIKey:
KTAQQSUPNZAWEY-OSPHWJPCSA-N

Cite this record

CBID:306162 http://www.chembase.cn/molecule-306162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2S)-2'-methoxykurarinone
Synonyms
5-O-Methylleachianone A
2'-O-Methylkurarinone
CAS Number
270249-38-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02912
Data Source Data ID Price
BioBioPha
BBP02912 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.108847  H Acceptors
H Donor LogD (pH = 5.5) 5.460936 
LogD (pH = 7.4) 5.3843927  Log P 5.461996 
Molar Refractivity 129.1558 cm3 Polarizability 49.543655 Å3
Polar Surface Area 85.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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