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Copaene

PubChem CID: 12303902

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Compound Synonyms Copaene, Aglaiene, 3856-25-5, (-)-copaene, UNII-0V56HXQ8N5, (-)-alpha-Copaene, 0V56HXQ8N5, COPAENE [MI], EINECS 223-364-4, COPAENE, .ALPHA.-, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene, ALPHA-COPAENE, a-Copaene (>90%), a-copaene, 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene, .alpha.-Copaene, TRICYCLO(4.4.0.02,7)DEC-3-ENE, 8-ISOPROPYL-1,3-DIMETHYL-, (-)-a-Copaene, (1R,2S,6S,7S,8S)-(-)-8-ISOPROPYL-1,3-DIMETHYLTRICYCLO(4.4.0.02,7)DEC-3-ENE, (1R,2S,6S,7S,8S)-(-)-8-Isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-(1-methylethyl)tricyclo[4.4.0.02,7]dec-3-ene, TRICYCLO(4.4.0.02,7)DEC-3-ENE, 1,3-DIMETHYL-8-(1-METHYLETHYL)-, (1R,2S,6S,7S,8S)-, TRICYCLO(4.4.0.02,7)DEC-3-ENE, 8-ISOPROPYL-1,3-DIMETHYL-, (1R,2S,6S,7S,8S)-(-)-, 8-isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene, DTXSID30873067, alpha-Copanene, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-(1-methylethyl)tricyclo(4.4.0.02,7)dec-3-ene, (1R,2S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo(4.4.0.02,7)dec-3-ene, I+--Copanene, (-)-I+--Copaene, COPAENE, ALPHA-, 1,3-dimethyl-8-propan-2-yltricyclo(4.4.0.02,7)dec-3-ene, 1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene, (-)-.ALPHA.-COPAENE, Tricyclo(4.4.0.0(2,7))dec-3-ene, 1,3-dimethyl-8-(1-methylethyl)-, stereoisomer, VLXDPFLIRFYIME-BTFPBAQTSA-N, DTXCID601324318, HY-122485, CS-0085720, 4FB740C8-9DD2-4B6A-A38A-AD843ADB56A5, Q27237288
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2C3CCCC2C3C1
Np Classifier Class Copaane sesquiterpenoids
Deep Smiles CC[C@@H]CC[C@@][C@@H][C@H]6[C@H]4C=CC6))C)))))C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2C3CCCC2C3C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 312.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,2S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.5
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC2C3CCCC2C3C1
Prediction Swissadme 0.0
Inchi Key VLXDPFLIRFYIME-BTFPBAQTSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -4.969
Rotatable Bond Count 1.0
Logd 5.041
Synonyms (-)-Copaene, (-)-alpha-Copaene, (-)-α-Copaene, (1R,2S,6S,7S,8S)-(-)-8-Isopropyl-1,3-dimethyltricyclo[4.4.0.02,7]dec-3-ene, (1R,2S,6S,7S,8S)-1,3-Dimethyl-8-(1-methylethyl)tricyclo[4.4.0.02,7]dec-3-ene, Aglaiene, Copaene, alpha-Copaene, α-Copaene, alpha-Copanene, α-Copanene, (-)-copaene
Esol Class Soluble
Functional Groups CC=C(C)C
Compound Name Copaene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.8571134000000002
Inchi InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
Smiles CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids