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Cyclocumarol

PubChem CID: 10606

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Compound Synonyms Pyranocoumarin, Cyclocoumarol, CYCLOCUMAROL, 518-20-7, Cumopyran, Pyranocumarin, Cumopyrin, Methanopyranorin, Anticoagulans 63, Compound 63 link, Pyranocumarin [German], BL 5, 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one, EINECS 208-248-3, UNII-725P8AW50M, anticoagulant No. 63, 725P8AW50M, CYCLOCUMAROL [MI], DTXSID60862101, 2-Methyl-2-methoxy-4-phenyl-3,4-dihydro-pyrano-(3,2-c)-cumarin [German], 3,4-Dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano(3,2-c)(1)benzopyran-5-one, 2-Methyl-2-methoxy-4-phenyl-3,4-dihydro-pyrano-(3,2-c)-cumarin, methopyranorin, 3,4-(2'-Methyl-2'-methoxy-4'-phenyl)dihydropyranocoumarin, 2H,5H-Pyrano(3,2-c)(1)benzopyran-5-one, 3,4-dihydro-2-methoxy-2-methyl-4-phenyl-, 2H,5H-Pyrano[3,2-c][1]benzopyran-5-one, 3,4-dihydro-2-methoxy-2-methyl-4-phenyl-, 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano(3,2-c)chromen-5-one, starbld0009647, Cyclocoumarol [INN:BAN], SCHEMBL38087, CHEMBL2104144, DTXCID10810915, CHEBI:135368, 3,4-Dihydro-2-methoxy-2-methyl-4-phenylpyrano(3,2-c)chromen-5-one, NCGC00166195-01, 2H-Pyran-5-carboxylic acid, 3,4-dihydro-6-(o-hydroxyphenyl)-2-methoxy-2-methyl-4-phenyl-, delta-lactone, NS00044150, Pyranocoumarin, PESTANAL(R), analytical standard, SR-01000883723, SR-01000883723-1, Q27266024, 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5(2H)-one, 2-Methoxy-2-methyl-4-phenyl-3,4-dihydro-2H,5H-pyrano[3,2-c]chromen-5-one #, 3,4-Dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano-(3,2-c)(1)-benzopyran-5-one, 208-248-3, 2H-Pyran-5-carboxylic acid, 3,4-dihydro-6-(o-hydroxyphenyl)-2-methoxy-2-methyl-4-phenyl-, .delta.-lactone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 44.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C2CCCC(C3CCCCC3)C12
Np Classifier Class Simple coumarins
Deep Smiles COCC)CCcccccc6))))))ccO6)cccccc6oc%10=O
Heavy Atom Count 24.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1OC2CCCCC2C2OCCC(C3CCCCC3)C12
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 534.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q05769
Iupac Name 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.7
Gsk 4 400 Rule False
Molecular Formula C20H18O4
Scaffold Graph Node Bond Level O=c1oc2ccccc2c2c1C(c1ccccc1)CCO2
Prediction Swissadme 0.0
Inchi Key ZGFASEKBKWVCGP-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.25
Logs -5.28
Rotatable Bond Count 2.0
Logd 3.27
Synonyms pyranocoumarin
Esol Class Moderately soluble
Functional Groups c=O, cOC(C)(C)OC, coc
Compound Name Cyclocumarol
Prediction Hob Swissadme 0.0
Exact Mass 322.121
Formal Charge 0.0
Monoisotopic Mass 322.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 322.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.215965333333334
Inchi InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
Smiles CC1(CC(C2=C(O1)C3=CC=CC=C3OC2=O)C4=CC=CC=C4)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins

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