188928 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 18 19 20 20 7 12 14 30 12 17 31 19 32 21 33 8 10 22 9 23 24 11 13 15 16 12 14 17 25 18 19 26 20 27 18 28 21 21 29 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 7 1 8 10 22 3 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 6.9343 4.3198 6.0682 2.5381 10.3984 10.3984 6.9343 6.0682 5.2022 7.8003 5.2022 6.0682 4.3083 4.3083 8.6663 7.8003 3.4022 3.4022 9.5323 8.6663 9.5323 6.9343 6.4668 5.6697 4.3154 8.6663 7.2634 2.8665 8.6663 3.7865 2 10.3984 10.3984 -0.8846 -2.4192 -2.3846 0.6395 0.1154 2.1154 0.1154 0.6154 0.1154 0.6154 -0.8846 -1.3846 0.6501 -1.4193 0.1154 1.6154 0.1362 -0.9054 0.6154 2.1154 1.6154 0.7354 1.0903 1.0903 1.27 -0.5046 1.9254 -1.2175 2.7354 -2.7354 0.3316 -0.5046 2.7354 3 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 10 10 11 13 14 15 16 17 19 20 10 11 13 15 16 14 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A09802300E80000600880220D208000200002420000888010688C809273682351A82714125E01509B907C8ECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isochroman-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,4-bis(oxidanyl)phenyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isochroman-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-4,6,13,16-19H,5H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNFSGOSBNORREV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.06338810 21 1 0 1 0 0 0 0 1 -1