cis-Tetrahydro-3A,6A-dimethyl-2,5(1H,3H)-pentalenedione

C₁₀H₁₄O₂CAS 21170-10-5166.22 g/mol

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Properties

Molecular formula: C₁₀H₁₄O₂
Molar mass: 166.22 g/mol
Exact mass: 166.0994 Da
logP: 1.72Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0
Stereocentres: r, rin SMILES atom order

Identifiers

CAS number

21170-10-5

SMILES

C[C@]12CC(=O)C[C@@]1(C)CC(=O)C2

InChIKey

KGZWVKASYOPUET-AOOOYVTPNA-N

InChI

InChI=1/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3/t9-,10+

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Names and synonyms

1 names

2,5(1H,3H)-Pentalenedione, tetrahydro-3a,6a-dimethyl-, cis-

Work with cis-Tetrahydro-3A,6A-dimethyl-2,5(1H,3H)-pentalenedione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,3,5,5-Tetramethylcyclohexanone14376-79-552 % similar Tempone2896-70-052 % similar 2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one1197-66-650 % similar Triacetonamine826-36-850 % similar 2,2,6,6-Tetramethyl-4-piperidone hydrochloride33973-59-044 % similar 3,3-Dimethylcyclohexanone2979-19-338 % similar 2,2-Dimethyltetrahydropyran-4-one1194-16-737 % similar 3-Pentanone96-22-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Phenylacetaldehyde dimethyl acetal101-48-4 (-)-Camphorquinone10334-26-6 Camphorquinone10373-78-1 4-Butoxyphenol122-94-1 1,4-Diethoxybenzene122-95-2 2-Hexanoylfuran14360-50-0 Hexahydro-2,5-methanopentalene-3A(1H)-carboxylic acid16200-53-6 4-Butylresorcinol18979-61-8

Elsewhere

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