5490139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 12 13 13 13 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 6 8 15 19 14 36 17 25 41 9 12 13 8 11 14 16 11 26 14 15 17 27 28 29 30 31 32 33 16 34 18 19 20 35 21 22 23 37 24 38 25 39 25 40 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 3.9061 7.426 5.666 7.4144 11.7884 3 4.8 4.8 3 6.532 3.9061 2 2.5033 5.666 6.532 5.666 7.426 8.3321 8.3321 9.1962 10.0641 9.1923 10.9282 10.0564 10.9243 2.4643 3.9132 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 5.666 8.8678 5.1291 10.0665 8.6542 11.4663 10.054 12.3266 -1.6074 -1.6074 1.4273 1.4619 1.9615 -1.0935 -0.0727 -1.0727 -0.0519 -0.0727 0.462 -1.0974 -1.9615 0.4273 -1.0727 -1.5727 0.462 -0.0519 -1.0935 0.4515 -0.0452 1.4514 0.4581 1.9548 1.4581 0.2602 1.0819 -0.4774 -1.0998 -1.7174 -1.6535 -2.4996 -2.2694 -2.1927 -1.4056 1.7373 -0.6652 1.7594 0.1502 2.5748 1.6535 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 10 10 10 15 17 18 20 20 21 22 23 24 15 19 8 14 16 14 15 17 16 18 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306081000000000000814000001A00000800000C44A098023206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECFCCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-6-pyrano[3,2-g][1]benzopyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(4-hydroxyphenyl)-2,2-dimethyl-5-oxidanyl-pyrano[3,2-g]chromen-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RQAMSFTXEFSBPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.09977361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.09977361 25 0 0 0 0 0 0 0 1 -1