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Pinocamphone

PubChem CID: 6427105

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Compound Synonyms Pinocamphone, 547-60-4, trans-Pinocamphone, trans-3-Pinanone, (-)-Pinocamphone, 8W3PLY2V8K, (1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one, EINECS 208-926-9, EINECS 250-226-0, 3-PINANONE, (E)-, 2.BETA.H-PINAN-3-ONE, (1alpha,2alpha,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one, (+/-)-TRANS-PINOCAMPHONE, Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2S,5S)-rel-, Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)-, 1S,2R,5R-3-Pinanone, L-Pinocamphone, Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1R,2S,5S)-rel-, (1)-(1alpha,2alpha,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one, BICYCLO(3.1.10HEPTAN-3-ONE, 2,6,6-TRIMETHYL-, (1.ALPHA.,2.ALPHA.,5.ALPHA.)-, UNII-8W3PLY2V8K, (-)-10alpha-Pinan-3-one, R-pinocamphone, (1alpha,2alpha,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one, Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)-, (E)-3-pinanone, 2betaH-Pinan-3-one, SCHEMBL20608608, DTXSID70881207, CHEBI:171970, TRANS-(+/-)-3-PINANONE, 22339-21-5, NS00085253, Q27271103, Bicyclo3.1.1heptan-3-one, 2,6,6-trimethyl-, (1R,2S,5S)-rel-, (1 alpha,2 alpha,5 alpha)-2,6,6-trimethylbicyclo(3.1.1)heptan-3-one, BICYCLO(3.1.10HEPTAN-3-ONE, 2,6,6-TRIMETHYL-, (1ALPHA,2ALPHA,5ALPHA)-
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 11.0
Description Constituent of the oils of Hyssopus officinalis (hyssop). (-)-Pinocamphone is found in many foods, some of which are herbs and spices, hyssop, spearmint, and roman camomile.
Isotope Atom Count 0.0
Molecular Complexity 205.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Prediction Hob 1.0
Class Prenol lipids
Xlogp 2.3
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Molecular Formula C10H16O
Prediction Swissadme 0.0
Inchi Key MQPHVIPKLRXGDJ-PRJMDXOYSA-N
Fcsp3 0.9
Logs -2.508
Rotatable Bond Count 0.0
Logd 3.206
Synonyms (-)-Pinocamphone, Pinocamphone, trans-3-Pinanone, Pinocamphone, (1S-(1alpha,2beta,5alpha))-isomer, Pinocamphone, (1alpha,2beta,5alpha)-isomer
Compound Name Pinocamphone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 152.12
Formal Charge 0.0
Monoisotopic Mass 152.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 152.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -2.2139694
Inchi InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
Smiles C[C@@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O
Nring 3.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Bicyclic monoterpenoids