442009 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 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 16 16 17 17 17 18 19 19 20 20 22 22 22 23 23 23 24 24 24 11 15 15 18 43 21 44 6 7 8 25 9 12 15 10 16 17 11 26 27 13 28 29 13 30 31 14 32 14 18 33 34 19 35 36 37 38 39 40 21 20 41 21 22 23 24 42 45 46 47 48 49 50 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 6 8 7 25 2 1 6 5 12 9 15 2 1 11 1 8 14 32 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 5.9981 5.291 4.6497 2.868 7.2641 6.3981 8.1741 7.2641 6.382 8.1821 6.3981 5.532 7.28 5.532 5.9981 9.174 8.664 4.6381 4.6381 3.732 3.732 2.868 2.8718 2 8.0002 7.8747 7.4762 5.7729 6.164 8.3957 8.7922 6.3981 6.8791 7.6774 9.1812 9.794 9.1669 9.2045 8.9678 8.1236 4.6453 2.3322 4.1164 2.8703 3.4918 2.8742 2.2518 1.6921 1.4619 2.3079 0.6726 -0.8345 -1.762 -0.7516 -0.2274 -0.7274 -0.7343 0.7726 -1.769 -1.7759 1.2726 -0.2274 -2.2967 0.7726 -0.1274 -0.7227 0.1375 -0.7621 1.3072 0.7934 -0.2483 1.2967 2.2967 0.8001 0.1976 0.6649 1.3552 -1.6534 -2.3494 -2.358 -1.6651 2.1226 -2.7696 -2.7727 -1.3427 -0.7156 -0.1028 -0.1663 0.6779 0.4412 1.9272 1.6088 -2.0782 -1.3716 2.2943 2.9167 2.2991 1.3382 0.4921 0.2619 6 5 5 8 8 8 8 8 8 5 6 11 12 12 14 18 19 20 25 9 32 14 18 19 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07838000000000000000000000000000000000000003468C1020000000000D10000001A00000800000F14A09802320E80000600880220D2080002000020200000880104888809263282351A82700124C01109B807CAECFCCFE000030000184000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,8<I>S</I>,10<I>S</I>)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]hexadeca-2,4,6-trien-15-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S,10S)-11,11-dimethyl-3,4-bis(oxidanyl)-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUSYGBPHQBWGAD-PJSUUKDQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.18310931 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.18310931 24 3 3 0 0 0 0 0 1 -1