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beta-Asarone

PubChem CID: 5281758

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Compound Synonyms beta-Asarone, 5273-86-9, cis-Isoelemicin, cis-Isoasarone, (Z)-Asarone, cis-2,4,5-Trimethoxy-1-propenylbenzene, cis-Asarone, IGA3MH6IUW, UNII-IGA3MH6IUW, Cis-Asaron, (Z)-5-Propenyl-1,2,4-trimethoxybenzene, .beta.-Asarone, (Z)-1,2,4-Trimethoxy-5-(1-propenyl)benzene, 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene, cis-.beta.-Asarone, CCRIS 1592, CHEBI:10353, BENZENE, 1,2,4-TRIMETHOXY-5-PROPENYL-, (Z)-, EINECS 226-096-6, 2,4,5-Trimethoxypropen-1-ylbenzene, BRN 1910605, Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-, AI3-36897, cis-2,4,5-trimethoxyphenylpropene, DTXSID601020057, 3-06-00-06440 (Beilstein Handbook Reference), 1,2,4-trimethoxy-5-propenylbenzene, z-, (Z)-1-(2,4,5-Trimethoxyphenyl)-1-propene, cis-b-Asarone (>70%), Benzene, 1,2,4-trimethoxy-5-(1Z)-1-propenyl-, cis-beta-Asarone, BENZENE, 1,2,4-TRIMETHOXY-5-(1Z)-1-PROPEN-1-YL-, cis-1-Propenyl-2,4,5-trimethoxybenzene, 1,2,4-trimethoxy-5-((1Z)-prop-1-en-1-yl)benzene, 1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene, CHEBI:78308, beta-asaron, beta-Asarone, 1,2,4-Trimethoxy-5-[(Z)-prop-1-enyl]benzene, ss-Asarone, MFCD00009281, I(2)-Asarone, asarone, (Z)-isomer, 1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene, (Z)-.beta.-Asarone, Beta-asarone (Standard), beta-ASARONE, CIS-, SCHEMBL528747, .BETA.-ASARONE, CIS-, CHEMBL477752, CHEBI:68146, HY-N1501R, DTXCID00911420, HMS3886B18, BCP23722, HY-N1501, s9118, AKOS030524038, CCG-266642, CS-W009103, DS-9662, AC-34897, FA145212, cis-2,4,5-Trimethoxy-1-propenylbenzene, 70%, 1,2,4-Trimethoxy-5-[(1Z)-1-propenyl]benzene, (Z)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene, beta-Asarone, primary pharmaceutical reference standard, Q27089385, 1,2,4-Trimethoxy-5-((z)-1-propenyl)benzene, ?-asarone, (z)-1 pound not2 pound not4-trimethoxy-5-(1-propenyl)benzene, 226-096-6
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 27.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles C/C=CcccOC))ccc6OC))))OC
Heavy Atom Count 15.0
Classyfire Class Phenol ethers
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Anisoles
Isotope Atom Count 0.0
Molecular Complexity 203.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C12H16O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key RKFAZBXYICVSKP-WAYWQWQTSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -3.019
Rotatable Bond Count 4.0
Logd 2.649
Synonyms (z)-asarone, beta asarone, beta-asarone, cis-asarone, cis-isoasarone, β-asarone
Esol Class Soluble
Functional Groups c/C=CC, cOC
Compound Name beta-Asarone
Prediction Hob Swissadme 1.0
Exact Mass 208.11
Formal Charge 0.0
Monoisotopic Mass 208.11
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 208.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -3.0531934
Inchi InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
Smiles C/C=C\C1=CC(=C(C=C1OC)OC)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 1.0
Egan Rule True

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