6475615 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 17 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 13 14 14 15 16 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 12 6 31 7 32 13 15 9 7 9 11 8 25 10 13 12 12 14 26 27 28 29 15 30 19 17 18 21 33 23 34 35 20 36 22 37 22 24 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 2 7 9 11 1 1 7 3 6 8 25 1 1 16 17 18 21 33 1 1 18 16 36 20 24 22 2 1 19 15 37 22 41 20 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 43 44 45 46 47 4.176 2.31 4.176 6.8421 2.444 3.31 4.176 5.042 3.31 5.042 2.81 4.176 5.936 5.936 6.8421 11.1702 12.0382 10.3061 7.7062 9.4382 11.1664 8.5741 12.9023 9.4343 4.713 2.2731 2.5 3.3469 5.9288 5.9288 2 4.713 11.706 11.6415 12.4385 10.3085 7.7038 11.7864 11.164 10.5464 8.5765 13.2143 13.438 12.5902 10.0543 9.4319 8.8143 2.1362 -0.3637 -1.8638 -0.3846 1.1362 -0.3637 -0.8637 -0.3637 0.6363 0.6363 -1.2298 1.1362 -0.8984 1.1709 0.6571 1.1738 0.6771 0.6704 1.1604 1.1671 2.1738 0.6637 1.1804 2.1671 -1.1738 -0.9198 -1.7667 -1.5398 -1.5184 1.7909 -0.9007 -2.1738 1.4858 0.2006 0.2037 0.0504 1.7804 2.1761 2.7937 2.1714 0.0437 0.6447 1.4925 1.7162 2.1695 2.7871 2.1647 6 5 5 6 7 16 2 3 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800040000000000000000000000000000000000204000000000000000800000001A02000800000D56A080020200000006008802A052000200080020200008080140024849141601210000500004E00009B1038888000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-2-benzopyran-6-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (7<I>S</I>,8<I>R</I>)-5-chloro-3-[(1<I>E</I>,3<I>E</I>,5<I>S</I>)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8<I>H</I>-isochromen-6-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (7S,8R)-5-chloranyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-7,8-bis(oxidanyl)-8H-isochromen-6-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+/t11-,17+,19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZFOBGKZKFOAYTR-CZYMVTAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.1284869 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H23ClO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@]([C@@H](C2=CO1)O)(C)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.1284869 24 3 3 0 2 2 0 0 1 -1