8334 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 54 55 56 8 8 6 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 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 11 15 49 5 6 8 7 9 12 25 13 14 7 10 26 27 9 28 29 30 31 11 15 16 32 33 34 35 36 37 38 39 40 18 17 41 18 19 42 20 43 44 21 45 46 22 47 48 23 50 51 24 52 53 54 55 56 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 1 1 1 4 7 9 12 25 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 54 55 56 9.8622 8.1137 10.7282 10.7441 10.7282 9.8622 9.8461 11.6382 11.6462 8.9961 8.9961 10.7403 11.2282 11.7282 8.1022 8.1022 7.1961 7.1961 6.332 5.4641 4.6 3.732 2.868 2 10.2054 9.6281 9.2369 11.8427 12.2498 12.2562 11.8598 11.3603 10.7379 10.1203 10.6912 11.5382 11.7651 11.7282 12.3482 11.7282 8.1093 6.6604 5.9353 6.7324 5.8608 5.0637 4.2033 5.0003 7.5804 4.1287 3.3317 2.4712 3.2683 2.3079 1.4619 1.6921 -2.1016 0.933 -0.6016 1.4676 -1.6016 -0.1016 0.9399 -0.0948 0.9468 -0.6016 -1.6016 2.4676 -2.4676 -1.6016 -0.067 -2.1363 -1.6224 -0.5808 -2.1258 -1.6291 -2.1324 -1.6358 -2.1391 -1.6425 1.7745 1.5203 0.8244 -0.6801 0.0066 0.836 1.5289 2.47 3.0876 2.4652 -2.7776 -3.0046 -2.1576 -2.2216 -1.6016 -0.9816 -2.7562 -0.2687 -2.6022 -2.5992 -1.1526 -1.1557 -2.6089 -2.6059 1.2492 -1.1593 -1.1624 -2.6156 -2.6125 -1.1043 -1.3345 -2.1806 3 8 8 8 8 8 8 4 10 10 11 15 16 17 12 11 15 16 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000304080000000000000910000001A00000800000D448098003206800006008002204200000208002020000088000608880C272286311A827820A5C01508B80780E0FC0E40000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OORFXDSWECAQLI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.240230259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H32O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.240230259 24 1 0 1 0 0 0 0 1 -1