Home > Compound List > Compound details
161105-12-0 molecular structure
click picture or here to close

2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde

ChemBase ID: 126361
Molecular Formular: C16H26O
Molecular Mass: 234.37704
Monoisotopic Mass: 234.19836545
SMILES and InChIs

SMILES:
O=CC[C@@]1([C@@H]2[C@](C(=CCC2)C)(CC[C@H]1C)C)C
Canonical SMILES:
O=CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C
InChI:
InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1
InChIKey:
MPWIIQYWQOBNKS-UGUYLWEFSA-N

Cite this record

CBID:126361 http://www.chembase.cn/molecule-126361.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde
IUPAC Traditional name
2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde
Synonyms
(-)-Callicarpenal
13,14,15,16-Tetranor-3-cleroden-12-al
Callicarpenal
CAS Number
161105-12-0
PubChem SID
162220695
PubChem CID
11107286
Chemspider ID
9282422
Wikipedia Title
Callicarpenal

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.003107  H Acceptors
H Donor LogD (pH = 5.5) 3.6881442 
LogD (pH = 7.4) 3.6881442  Log P 3.6881442 
Molar Refractivity 72.89 cm3 Polarizability 28.596806 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle