94174 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 8 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 9 42 3 4 5 17 4 12 13 7 18 6 8 19 9 10 20 11 21 22 14 15 23 11 16 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 3 4 5 17 3 1 4 2 7 3 18 2 1 5 2 6 8 19 1 1 6 5 9 10 20 1 1 8 5 14 15 23 1 1 9 1 11 6 16 2 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 4.0037 4.5037 5.3302 5.4047 3.6027 3.3802 5.6272 2.748 4.0037 2.3899 5.0037 6.3274 4.7668 2 2.6567 3.2219 4.1936 6.2452 3.6398 3.0451 6.1858 6.0138 3.2723 2.5085 1.7972 5.5623 4.8657 6.281 6.9456 6.3737 4.2546 4.4176 5.2791 1.4584 1.643 2.0393 2.6 3.2741 3.6084 2.7371 2.8353 4.5406 2.1353 -1.0553 -1.6191 -0.6214 -0.6214 0.3535 0.3535 -1.1291 1.1353 0.44 1.1353 -1.6938 -2.4453 -0.4744 -2.1249 1.7588 -1.5922 -0.748 -1.4706 1.1347 0.0845 0.8382 -1.4601 1.0486 0.6219 1.4043 1.7398 -2.3121 -1.7402 -1.0756 -2.0961 -2.9576 -2.7946 -0.1726 -0.9813 -2.0682 -2.7423 -2.1815 2.2436 2.1454 1.2741 2.4453 3 6 5 5 6 5 2 4 5 6 8 9 3 18 19 20 15 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0702000000000000000000000001800000180000000000000000600180000C00000001A00000800000F4480800002000000020000000000000000000000000000000000000000000200000000400004000000000180C0F00F80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>a</I><I>R</I>,4<I>S</I>,4<I>a</I><I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-1,1,4,7-tetramethyl-2,3,4<I>a</I>,5,6,7,7<I>a</I>,7<I>b</I>-octahydro-1<I>a</I><I>H</I>-cyclopropa[e]azulen-4-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cycloprop[e]azulen-4-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13?,15+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AYXPYQRXGNDJFU-OMDCQRFSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.198365449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H26O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC2C1C3C(C3(C)C)CCC2(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CC[C@H]2[C@@H]1C3[C@H](C3(C)C)CC[C@]2(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.198365449 16 6 5 1 0 0 0 0 1 -1