70689920 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 53 54 55 56 57 58 59 60 61 62 63 64 65 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 10 11 11 11 12 12 12 14 15 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 8 15 10 22 9 43 13 19 26 8 9 13 9 10 11 14 14 18 34 35 13 15 16 36 17 20 37 19 38 21 39 20 40 23 24 25 41 42 44 45 46 47 48 49 27 50 28 51 52 29 30 31 53 54 55 56 57 58 59 32 33 60 61 62 63 64 65 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 53 54 55 56 57 58 59 60 61 62 63 64 65 8.9942 12.5243 10.7426 8.9942 5.4641 9.8602 11.6602 9.8602 10.7542 11.6602 12.5243 8.1282 8.9942 10.7542 8.1282 7.2342 7.2342 13.3923 6.3282 6.3282 14.2564 12.5205 15.1243 14.2525 13.3846 4.5961 13.3807 3.732 14.2448 12.5128 2.8641 2 2.8602 12.921 12.124 10.747 7.2414 7.2414 13.3947 5.7924 11.9103 12.3062 11.2759 14.8164 15.6624 15.4322 14.8725 14.2501 13.6325 13.9227 4.9928 4.1958 3.7344 13.9327 14.7805 14.5569 12.2048 11.9746 12.8207 1.6879 1.4643 2.3121 3.4802 2.8578 2.2402 -0.16 -0.1841 2.8746 2.84 -0.1841 1.34 1.3608 0.34 1.8747 0.3192 1.8642 1.34 1.84 -0.1947 0.34 1.8747 -0.1947 1.3675 0.3192 1.3608 1.8708 -1.1841 1.3742 2.8708 -1.6875 0.3125 -2.6875 -0.1908 -3.1908 -3.1841 0.3058 -0.1975 1.3058 2.3406 2.3376 -0.8146 2.4946 -0.8146 0.7475 1.6729 -1.0741 -1.7659 3.1908 0.8361 1.0662 1.9123 2.8732 3.4908 2.8684 -1.3795 0.789 0.7859 -0.8108 -3.7265 -3.5029 -2.6551 -2.646 -3.492 -3.7222 0.3382 -0.5096 -0.7332 1.3082 1.9258 1.3034 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 7 8 10 12 12 12 15 16 17 19 8 15 8 9 13 9 10 14 14 13 15 16 17 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 754 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-3,6-bis(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)xanthen-9-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-3,6-bis(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-9-xanthenone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-3,6-bis(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)xanthen-9-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-3,6-bis(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)xanthen-9-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,6-bis(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-1-oxidanyl-xanthen-9-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-3,6-bis(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)xanthone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H32O5/c1-17(2)7-9-21-23(32-14-12-19(5)6)16-25-26(27(21)29)28(30)22-10-8-20(15-24(22)33-25)31-13-11-18(3)4/h7-8,10-12,15-16,29H,9,13-14H2,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 COHSFPCBDBSQBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.5 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)OCC=C(C)C)OCC=C(C)C)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)OCC=C(C)C)OCC=C(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.22497412 33 0 0 0 0 0 0 0 1 -1