5311346 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 6 11 8 12 16 37 5 7 10 6 8 19 9 20 11 21 22 23 24 12 14 13 25 26 27 28 15 17 29 30 16 31 18 32 18 33 34 35 36 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 2 1 2 1 1 1 1 1 1 5 4 6 8 19 1 1 6 1 5 9 20 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 2.9061 5.5321 5.5442 2.9061 3.8 3.8 2 4.666 4.666 2.9176 2 5.5321 2.0574 4.65 6.4421 5.548 2.069 6.4501 3.8066 3.8066 1.3891 1.7909 4.2675 5.0646 3.1364 3.5269 1.7909 1.3891 1.8387 1.4482 4.1095 6.9754 1.449 2.0762 2.689 6.9882 6.0799 0.8663 -0.6684 3.4008 -1.2031 -0.6684 0.3316 -0.6892 -1.1684 0.8316 -2.203 0.3524 0.3316 -2.713 1.8731 0.8384 2.4008 -3.7129 1.88 -1.5184 1.1816 -0.5831 -1.2729 -1.6434 -1.6434 -2.7831 -2.0883 0.9361 0.2463 -2.1329 -2.8277 2.1769 0.5223 -3.7201 -4.3329 -3.7058 2.188 3.7129 6 5 8 8 8 8 8 8 5 6 9 9 12 14 15 16 19 20 12 14 15 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 286 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07230000000000000000000000000000000000000003C4880000000000000B10000001E00000800000C3CE198063206830006008002204200000208002020000888000E08880E272286B11B877820A5C01198B807F0D0B30E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>a</I><I>R</I>,10<I>b</I><I>R</I>)-4-propyl-3,4<I>a</I>,5,10<I>b</I>-tetrahydro-2<I>H</I>-chromeno[4,3-b][1,4]oxazin-9-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YOILXOMTHPUMRG-TZMCWYRMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.13649347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H19NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1CCOC2C1COC3=C2C=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1CCO[C@H]2[C@H]1COC3=C2C=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.13649347 18 2 2 0 0 0 0 0 1 -1