isovelleral   Click here for help

GtoPdb Ligand ID: 6287

Synonyms: (+)-isovelleral | iso-velleral
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 34.14
Molecular weight 232.15
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C
Isomeric SMILES O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C
InChI InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
InChI Key PJAAESPGJOSQGZ-DZGBDDFRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6, 6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
Synonyms Click here for help
(+)-isovelleral | iso-velleral
Database Links Click here for help
CAS Registry No. 37841-91-1 (source: SciFinder)
ChEMBL Ligand CHEMBL518292
GtoPdb PubChem SID 178102907
PubChem CID 37839
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