5280389 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 7 8 9 9 10 11 12 12 13 13 14 14 16 17 18 18 19 20 21 21 22 22 23 24 24 24 8 10 8 16 11 19 15 24 17 20 36 8 9 12 25 26 10 11 14 13 16 27 15 17 15 28 29 18 19 20 21 22 23 30 23 31 32 33 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 7 8 12 9 25 2 1 8 1 2 7 26 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 3.5229 2 5.3191 7.0672 7.9714 8.9273 3.5229 2.9393 4.4691 4.4691 5.3351 2.9393 6.2012 5.3351 6.2012 2 7.1112 7.1192 6.2171 8.0671 6.2004 8.0755 7.1358 7.0672 4.0204 2.4388 3.1294 5.3351 1.4981 5.6599 8.6136 7.1334 6.4472 7.0672 7.6872 9.4678 -1.9067 -0.7949 0.9396 -2.1019 -0.6051 0.9645 -0.2972 -1.1019 -0.6019 -1.6019 -0.1019 0.5003 -0.6019 -2.1019 -1.6019 0.1933 -0.0951 0.9465 1.4673 1.4745 2.5522 2.5594 3.1019 -3.1019 0.392 -1.7889 1.0904 -2.7219 0.5573 2.856 2.8674 3.7219 -3.1019 -3.7219 -3.1019 1.2683 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 8 9 9 10 11 13 13 14 17 18 18 19 20 21 22 11 19 25 26 10 11 14 13 15 17 15 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 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 1 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 00000371C0783800000000000000000000000000000122000000346080000000100048914000001A00000800000D04B09803320E800006008802A05200000208002420000888010608C81C273686351AA27960A5E0150CB907C8ECFCCEA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]eicosa-1,4,9,11,14,16,18-heptaen-13-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,7<I>R</I>)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>3,7</SUP>.0<SUP>14,19</SUP>]icosa-1,4,9,11,14,16,18-heptaen-13-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,7R)-11-methoxy-15-oxidanyl-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]eicosa-1,4,9,11,14,16,18-heptaen-13-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTSVPXMQSFGQTM-DCXZOGHSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.06338810 24 2 2 0 0 0 0 0 1 -1