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6754-20-7 molecular structure
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(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

ChemBase ID: 129038
Molecular Formular: C15H22O2
Molecular Mass: 234.33398
Monoisotopic Mass: 234.16197994
SMILES and InChIs

SMILES:
CC1(CCC[C@]2([C@H]1CC=C([C@@H]2C=O)C=O)C)C
Canonical SMILES:
O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
InChI:
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
InChIKey:
AZJUJOFIHHNCSV-KCQAQPDRSA-N

Cite this record

CBID:129038 http://www.chembase.cn/molecule-129038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
IUPAC Traditional name
polygodial
Synonyms
Poligodial
Tadeodal
Tadeonal
Drim-7-ene-11,12-dial
Polygodial
CAS Number
6754-20-7
PubChem SID
162223339
PubChem CID
72503
CHEMBL
254550
Chemspider ID
65414
Wikipedia Title
Polygodial

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.679706  H Acceptors
H Donor LogD (pH = 5.5) 2.5326192 
LogD (pH = 7.4) 2.532619  Log P 2.5326192 
Molar Refractivity 69.1067 cm3 Polarizability 26.802181 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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