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680617-50-9 molecular structure
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(1R,2R,4S)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

ChemBase ID: 305254
Molecular Formular: C13H24O4
Molecular Mass: 244.32726
Monoisotopic Mass: 244.16745925
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@]([C@](C1(C)C)(/C=C/[C@H](O)C)O)(C)O)O
Canonical SMILES:
C[C@H](/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)O
InChI:
InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13-/m1/s1
InChIKey:
CTCKPFXFWVNGLG-HCSJXBKUSA-N

Cite this record

CBID:305254 http://www.chembase.cn/molecule-305254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
IUPAC Traditional name
(1R,2R,4S)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Synonyms
Megastigm-7-ene-3,5,6,9-tetraol
CAS Number
680617-50-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01700
Data Source Data ID Price
BioBioPha
BBP01700 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.909331  H Acceptors
H Donor LogD (pH = 5.5) -0.05271495 
LogD (pH = 7.4) -0.052716274  Log P -0.052714933 
Molar Refractivity 66.6901 cm3 Polarizability 26.199997 Å3
Polar Surface Area 80.92 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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