92094 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 29 3 16 26 75 4 7 14 6 30 31 8 9 18 32 8 33 34 11 35 36 37 38 10 39 40 13 41 42 15 43 44 13 17 20 45 46 47 48 49 50 16 23 22 19 51 52 53 54 55 21 56 57 58 59 60 24 61 62 25 27 26 63 28 29 64 26 65 66 67 68 69 70 71 72 73 74 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 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 7 4 14 2 1 5 8 9 18 32 1 1 12 13 17 20 45 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 12.866 16.3962 12 11 9 10.5 12 9.5 8 7.5 12.866 6 6.5 11.5 13.7321 13.7321 5 9.5 4.5 6.5 3.5 14.626 14.626 3 15.5321 15.5321 14.6144 2 3.5 10.4174 11.1077 9.62 11.0826 10.3923 11.7879 11.3894 8.9174 9.6077 7.4174 8.1077 8.0826 7.3923 13.2646 12.4675 5.69 5.9174 6.6077 10.9631 11.19 12.0369 4.4174 5.1077 10.0369 9.81 8.9631 5.0826 4.3923 7.0369 6.81 5.9631 2.9174 3.6077 14.6188 3.62 16.0678 13.9945 14.6073 15.2344 2 1.38 2 4.0369 3.81 2.9631 16.9343 -2.7638 -0.7396 -2.2638 -2.2638 -0.5317 -1.3978 -1.2638 -1.3978 -0.5317 0.3343 -0.7638 1.2003 0.3343 -3.1298 -1.2638 -2.2638 1.2003 0.3343 2.0663 2.0663 2.0663 -2.7984 -0.7291 2.9324 -2.2846 -1.243 -3.7984 2.9324 3.7984 -2.4758 -2.8744 -0.5317 -1.1857 -0.7872 -0.6812 -1.3714 -1.6098 -2.0084 -0.7438 -1.1423 0.5463 0.9449 -0.2888 -0.2888 1.7372 0.1222 -0.2763 -2.8198 -3.6668 -3.4398 0.9883 0.5897 0.0243 0.8712 0.6443 2.2784 2.6769 1.7563 2.6033 2.3763 1.8543 1.4558 -0.1092 2.9324 -2.5967 -3.7912 -4.4183 -3.8056 3.5524 2.9324 2.3124 3.4884 4.3353 4.1084 -1.0476 5 5 5 8 8 8 8 8 8 3 5 12 15 15 16 22 23 25 14 18 20 16 23 22 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000000000000344000000000000000910000001A00000800000D448098003206800006008002204200000208002020000088000608880C262286311A827820A4C01108B807C0C0F00E01000300000800000200060000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GZIFEOYASATJEH-VHFRWLAGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 10 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 402.349781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C27H46O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 402.65294 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 402.349781 29 3 3 0 0 0 0 0 1 9