91572 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 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 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 6 9 8 12 14 15 24 42 6 7 8 25 10 26 9 13 27 28 11 12 17 14 18 20 16 29 16 19 21 22 30 23 31 19 32 33 24 34 35 36 37 38 39 40 24 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 6 8 7 25 2 1 6 1 10 5 26 2 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 4.6929 3.3631 2.721 6.5283 3.3839 4.3839 3.0749 2.8492 3.8839 4.9185 3.791 4.4047 2.1169 2.8427 3.5988 2 6.0032 4.6833 4.5865 4.9399 4.009 3.0141 6.5602 6.0249 2.5392 5.2285 2.3702 2.3794 1.6195 1.4326 6.3028 5.2447 5.0923 4.6279 3.4436 4.2634 4.5744 2.5111 2.6516 3.5171 7.1801 7.1482 0.0626 2.8136 -3.0718 4.6215 1.0136 1.0136 0.0626 1.9076 -0.5252 1.9076 -1.5627 2.8136 -0.3464 -1.9937 -3.7096 -1.3814 1.8825 -2.18 -3.2606 3.7574 -4.6215 -4.5208 2.8136 3.7574 0.9183 0.9183 2.3012 1.503 0.0238 -1.6314 1.3397 -1.9169 -3.6192 4.2932 -4.8759 -5.187 -4.3672 -4.1584 -5.0238 -4.8833 2.8065 4.6191 5 5 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 7 9 10 10 11 12 13 14 17 20 23 25 26 9 13 11 12 17 14 20 16 16 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 530 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000120000000346081000000000048914000001A00000800000D54A098023206800006008002204200000208002020000888000608880C272286311A827820A5C01508B807C0E0FC0EA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]heneicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,11<I>R</I>)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>5,10</SUP>.0<SUP>14,19</SUP>]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]heneicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LWTDZKXXJRRKDG-KXBFYZLASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.12050905 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.12050905 24 2 2 0 0 0 0 0 1 -1