70689919 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 42 43 44 45 46 47 48 49 50 51 52 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 6 6 6 1 1 1 1 1 1 1 1 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 8 8 9 9 9 12 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 7 16 10 37 11 38 14 23 52 7 10 12 8 11 14 10 11 13 17 29 30 18 31 32 15 16 19 20 21 33 22 34 24 35 23 36 25 26 27 28 24 39 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 42 43 44 45 46 47 48 49 50 51 52 6.0682 9.5984 7.8167 6.0682 2.5381 7.8282 6.9343 6.9343 8.7343 8.7343 7.8282 7.8167 9.5984 6.0682 5.2022 5.2022 8.6768 10.4663 4.3083 4.3083 8.6653 11.3304 3.4022 3.4022 9.5255 7.7935 12.1984 11.3266 7.2074 7.5979 9.9951 9.198 9.2173 10.4687 4.3154 4.3154 10.1365 8.35 2.8665 9.2093 10.0588 9.8416 7.4898 7.253 8.0973 11.8904 12.7365 12.5063 11.9466 11.3242 10.7066 2 -0.1481 -0.1723 2.8864 2.8519 -0.1723 -0.1828 0.3519 1.3518 1.3727 0.331 1.8865 -1.1827 1.876 1.8518 1.3518 0.3519 -1.6927 1.3793 1.8865 -0.1828 -2.6927 1.8827 0.331 1.3727 -3.2026 -3.1826 1.386 2.8827 -1.068 -1.7629 2.3525 2.3494 -1.3889 0.7593 2.5065 -0.8028 0.1356 3.2026 1.6847 -3.736 -3.5188 -2.6693 -2.6421 -3.4864 -3.7231 0.8479 1.0781 1.9242 2.8851 3.5027 2.8803 0.1356 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 8 9 9 14 15 15 16 19 20 23 7 16 7 10 8 11 14 10 11 15 16 19 20 24 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C048098003206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)-9-xanthenone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-bis(3-methylbut-2-enyl)-1,3,6-tris(oxidanyl)xanthen-9-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H24O5/c1-12(2)5-8-16-20(25)17(9-6-13(3)4)23-19(22(16)27)21(26)15-10-7-14(24)11-18(15)28-23/h5-7,10-11,24-25,27H,8-9H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HHHZYUKPVCUMDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.16237386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H24O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=C(C=C3)O)CC=C(C)C)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=C(C=C3)O)CC=C(C)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.16237386 28 0 0 0 0 0 0 0 1 -1