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2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde
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ChemBase ID:
126361
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Molecular Formular:
C16H26O
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Molecular Mass:
234.37704
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Monoisotopic Mass:
234.19836545
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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
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Cite this record
CBID:126361 http://www.chembase.cn/molecule-126361.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde
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IUPAC Traditional name
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2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde
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Synonyms
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(-)-Callicarpenal
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13,14,15,16-Tetranor-3-cleroden-12-al
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Callicarpenal
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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16.003107
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H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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3.6881442
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LogD (pH = 7.4)
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3.6881442
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Log P
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3.6881442
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Molar Refractivity
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72.89 cm3
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Polarizability
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28.596806 Å3
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Polar Surface Area
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17.07 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent