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34366-34-2 molecular structure
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3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid

ChemBase ID: 305178
Molecular Formular: C22H28O6
Molecular Mass: 388.45412
Monoisotopic Mass: 388.18858862
SMILES and InChIs

SMILES:
c12c(c(c3c(c1C(CCC)CC(=O)O)O[C@@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C
Canonical SMILES:
CCCC(c1c2O[C@H](C)[C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)C)CC(=O)O
InChI:
InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m1/s1
InChIKey:
JZWLSXINEVHWEP-ZNRZSNADSA-N

Cite this record

CBID:305178 http://www.chembase.cn/molecule-305178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid
IUPAC Traditional name
3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid
Synonyms
Isoapetalic acid
CAS Number
34366-34-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01602
Data Source Data ID Price
BioBioPha
BBP01602 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9893425  H Acceptors
H Donor LogD (pH = 5.5) 3.2565734 
LogD (pH = 7.4) 1.5824833  Log P 4.7766566 
Molar Refractivity 106.0911 cm3 Polarizability 40.716263 Å3
Polar Surface Area 93.06 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

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