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33878-96-5 molecular structure
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(7aS)-4,7a-dimethyl-2,3,5,6,7,7a-hexahydro-1H-indene-1,5-dione

ChemBase ID: 806757
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
C1C(=O)[C@]2(CCC(=O)C(=C2C1)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1C)CCC2=O)C
InChI:
InChI=1S/C11H14O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h3-6H2,1-2H3/t11-/m0/s1
InChIKey:
NERGSGSEJNCZBN-NSHDSACASA-N

Cite this record

CBID:806757 http://www.chembase.cn/molecule-806757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7aS)-4,7a-dimethyl-2,3,5,6,7,7a-hexahydro-1H-indene-1,5-dione
IUPAC Traditional name
(7aS)-4,7a-dimethyl-2,3,6,7-tetrahydroindene-1,5-dione
Synonyms
(S)-4,7A-DIMETHYL-2,3,7,7A-TETRAHYDRO-6H-INDENE-1,5-DIONE
CAS Number
33878-96-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24644 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24644 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.137396  H Acceptors
H Donor LogD (pH = 5.5) 2.0255551 
LogD (pH = 7.4) 2.0255551  Log P 2.0255551 
Molar Refractivity 50.4955 cm3 Polarizability 19.4364 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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