71545102 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 8 8 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 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 16 23 23 25 27 32 23 33 71 32 8 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 52 53 18 54 19 55 20 56 57 21 58 59 22 60 61 62 63 64 25 26 28 65 66 27 29 30 32 67 31 68 33 69 33 70 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 17 15 54 18 19 55 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 7.8003 6.9343 6.0682 6.0682 2.5381 7.8003 10.3984 9.5323 10.3984 9.5323 11.2644 8.6663 11.2644 8.6663 12.1304 7.8003 12.1304 12.9965 13.8625 14.7285 15.5945 16.4606 6.9343 6.0682 6.0682 5.2022 5.2022 6.9343 4.3083 4.3083 3.4022 6.9343 3.4022 10.6104 11.009 9.3203 8.9218 10.1863 9.7878 9.7444 10.1429 11.4765 11.875 8.4543 8.0558 11.0524 10.6538 8.8784 9.2769 12.3425 12.741 7.5882 7.1897 11.5935 12.9965 13.464 14.261 15.127 14.33 15.196 15.9931 16.7706 16.9975 16.1506 5.8562 5.4577 7.4712 4.3154 4.3154 2.8665 2 -2.2927 -3.7927 -7.2927 -2.2927 -7.3168 -7.2927 2.2073 1.7073 3.2073 0.7073 3.7073 0.2073 4.7073 -0.7927 5.2073 -1.2927 6.2073 6.7073 6.2073 6.7073 6.2073 6.7073 -2.7927 -5.2927 -4.2927 -5.7927 -6.7927 -5.7927 -5.258 -7.3273 -5.7718 -6.7927 -6.8135 1.6247 2.315 2.2899 1.5997 3.7899 3.0997 0.1247 0.815 3.1247 3.815 0.7899 0.0997 5.2899 4.5997 -1.3753 -0.685 4.6247 5.315 -0.7101 -1.4003 6.5173 7.3273 5.7324 5.7324 7.1823 7.1823 5.7324 5.7324 6.1704 7.0173 7.2443 -3.7101 -4.4003 -5.4827 -4.638 -7.9473 -5.4598 -7.0089 8 8 8 8 8 8 8 8 8 8 8 3 3 24 24 26 26 27 28 29 30 31 27 32 26 28 27 29 30 32 31 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000304000000000000000810000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C81C272286311AA27A20A5C0150CB907C0E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-hexadec-11-enyl] (7-hydroxy-2-oxo-chromen-4-yl)methyl carbonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid [(Z)-hexadec-11-enyl] (7-hydroxy-2-oxo-1-benzopyran-4-yl)methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>Z</I>)-hexadec-11-enyl] (7-hydroxy-2-oxochromen-4-yl)methyl carbonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-hexadec-11-enyl] (7-hydroxy-2-oxochromen-4-yl)methyl carbonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(Z)-hexadec-11-enyl] (7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl carbonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 carbonic acid [(Z)-hexadec-11-enyl] (7-hydroxy-2-keto-chromen-4-yl)methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-27(30)32-21-22-19-26(29)33-25-20-23(28)16-17-24(22)25/h5-6,16-17,19-20,28H,2-4,7-15,18,21H2,1H3/b6-5- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MYGXDONVSWODQI-WAYWQWQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.26683893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H38O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC=CCCCCCCCCCCOC(=O)OCC1=CC(=O)OC2=C1C=CC(=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC/C=C\CCCCCCCCCCOC(=O)OCC1=CC(=O)OC2=C1C=CC(=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.26683893 33 0 0 0 1 1 0 0 1 -1