107885 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 51 52 53 8 8 8 8 6 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 12 16 45 20 48 20 6 7 8 26 13 14 9 11 27 10 28 29 12 16 15 30 31 15 32 17 33 34 35 36 37 38 20 19 18 39 19 21 40 22 41 42 23 43 44 24 46 47 25 49 50 51 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 8 26 3 1 7 5 9 11 27 3 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 51 52 53 8.9942 7.2458 10.7364 9.0044 9.8602 9.8602 8.9942 10.7702 8.1282 10.7783 8.9781 8.1282 10.3602 10.8602 9.8762 7.2342 7.2342 6.3282 6.3282 9.8723 5.4641 4.5961 3.732 2.8641 2 10.3948 9.5287 10.9748 11.3819 11.3883 10.9918 8.4377 9.8233 10.6702 10.8972 10.8602 11.4802 10.8602 7.2414 5.7924 5.0674 5.8644 4.9928 4.1958 6.7125 3.3353 4.1324 10.734 3.2608 2.4637 1.6879 1.4643 2.3121 -2.6633 0.3713 2.4093 2.4026 -1.1633 -2.1633 -0.6633 -0.6564 -1.1633 0.3852 0.3782 -2.1633 -3.0293 -2.1633 0.906 -0.6286 -2.6979 -2.1841 -1.1425 1.906 -2.6874 -2.1908 -2.6941 -2.1974 -2.7008 -1.4774 -0.3491 -1.2417 -0.5551 0.2744 0.9672 0.682 -3.3393 -3.5662 -2.7193 -2.7833 -2.1633 -1.5433 -3.3179 -0.8304 -3.1639 -3.1608 -1.7143 -1.7174 0.6875 -3.1706 -3.1675 3.0293 -1.721 -1.724 -2.165 -3.0128 -3.2365 3 3 8 8 8 8 8 8 5 7 9 9 12 16 17 18 8 11 12 16 17 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 524 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000344080000000000000910000001A00000800000D44809800320E80000600880220D208000208002020000088010608C80C273286311A827820A5C01508B98788E8FC8EC0000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-9-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-6,6-dimethyl-3-pentyl-6<I>a</I>,7,8,10<I>a</I>-tetrahydrobenzo[c]chromene-9-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-dimethyl-1-oxidanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amyl-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YOVRGSHRZRJTLZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.19875937 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H28O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)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 2021.10.14 344.19875937 25 2 0 2 0 0 0 0 1 -1