282529 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 8 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 18 18 9 17 11 17 5 7 11 13 6 12 19 10 15 20 8 21 22 9 14 23 10 24 25 26 16 16 27 28 29 30 17 18 31 32 33 34 35 36 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 2 1 1 1 1 1 2 1 1 1 1 1 1 4 5 11 7 13 2 1 5 4 12 6 19 2 1 6 5 10 15 20 1 1 8 7 9 14 23 1 1 9 1 10 8 24 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 5.1482 4.684 6.8881 4.0984 3.1974 2.9749 4.9994 5.2219 4.5984 3.5984 3.9624 2.5124 4.9994 6.1517 2 2.9842 6.1062 6.9872 2.3778 2.7702 5.1374 5.6194 5.8627 4.1966 3.7364 3.0398 1.8978 4.7304 5.558 5.2684 2.138 1.3955 1.862 2.7152 6.9512 7.5412 2.1688 -2.527 2.527 -0.85 -0.4161 0.5588 -0.4161 0.5588 1.3406 1.3406 -1.8347 -1.1364 -1.2839 0.9105 0.7813 -2.0114 1.9036 0.3611 -0.1911 1.144 -1.0206 -0.4161 0.0004 2.0897 1.9451 1.6096 -1.0542 -1.8425 -1.5529 -0.7253 1.3858 0.9193 0.1769 -2.57 -0.2579 0.6394 5 6 6 6 5 4 5 6 8 9 13 19 15 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 476 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000122000000000000000600000000900000001A00000000000F14A080020208000004008802A0D2080000000020000008080100004800041200210002000004C0000821838ACCF0CF80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>a</I><I>S</I>,5<I>R</I>,5<I>a</I><I>R</I>,8<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-5,8<I>a</I>-dimethyl-1-methylidene-3<I>a</I>,4,5,5<I>a</I>,9,9<I>a</I>-hexahydroazuleno[6,7-b]furan-2,8-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OSSDUQKWVVZIGP-SCGWIAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.125594432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2C(CC3(C1C=CC3=O)C)C(=C)C(=O)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.125594432 18 5 5 0 0 0 0 0 1 -1