92267 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 8 8 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 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 18 19 19 19 21 21 21 22 22 22 8 9 7 15 15 17 36 18 21 20 22 8 10 23 12 24 10 11 25 26 27 14 28 29 13 16 15 17 19 30 31 18 32 20 20 33 34 35 37 38 39 40 41 42 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 2 8 10 23 1 1 8 1 7 12 24 1 1 9 1 11 10 25 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 5.0836 6.8958 8.6279 9.5321 7.774 9.5479 6.0298 6.0298 4.5 5.0836 3.5 6.8958 7.7619 3 7.7619 6.8798 8.6719 7.7778 2 8.6799 6.906 9.5517 5.9399 5.9399 4.2183 4.5462 5.3346 3.6077 2.9174 2.8923 3.5826 6.3393 2 1.38 2 10.0726 7.214 6.3679 6.5981 10.1717 9.5541 8.9317 -0.7282 -2.533 -2.533 -1.0361 2.0363 1.0122 -2.033 -1.033 -1.533 -2.3377 -1.533 -0.533 -1.033 -2.399 -2.033 0.5086 -0.5261 1.0363 -2.399 0.5155 2.533 2.0121 -2.8782 -0.1877 -0.9807 -2.6469 -2.9046 -0.9224 -1.3209 -3.0096 -2.611 0.8123 -1.779 -2.399 -3.019 -0.7323 3.0711 2.8409 1.9948 2.0098 2.6321 2.0145 5 5 6 8 8 8 8 8 8 7 8 9 12 12 13 16 17 18 23 24 11 13 16 17 18 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783800000000000000000000000000000120000000344000000000000048910000001A00000800000C14A09802320E80000600880220D208000208002420000088010688C80D273686351A82716325E0150BB907CAECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c][2]benzopyran-5-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3aR,9bR)-7,8-dimethoxy-6-oxidanyl-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofur[3,2-c]isochromen-5-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VAYQNUBOZLPGDH-OLXJLDBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 308.125988 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H20O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 308.3264 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1CC2C(O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 308.125988 22 3 3 0 0 0 0 0 1 4