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276870-26-9 molecular structure
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(1R,2R,4S)-1-[(1E,3S)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

ChemBase ID: 305293
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+/m0/s1
InChIKey:
CTCKPFXFWVNGLG-DWFSUXBBSA-N

Cite this record

CBID:305293 http://www.chembase.cn/molecule-305293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S)-1-[(1E,3S)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
IUPAC Traditional name
(1R,2R,4S)-1-[(1E,3S)-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
276870-26-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01745
Data Source Data ID Price
BioBioPha
BBP01745 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
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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