16745523 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 18 18 10 17 5 32 12 17 6 9 12 7 13 19 11 15 20 9 10 14 21 22 23 11 24 25 26 16 16 27 17 18 28 29 30 31 33 34 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 2 1 1 2 1 1 1 1 1 1 5 2 9 6 12 2 1 6 5 7 13 19 1 1 7 6 11 15 20 1 1 8 9 14 10 21 2 1 10 1 8 11 24 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 5.1482 4.9994 4.684 6.8881 4.0984 3.1974 2.9749 5.2219 4.9994 4.5984 3.5984 3.9624 2.5124 6.1517 2 2.9842 6.1062 6.9872 2.3778 2.7702 5.8627 5.1374 5.6194 4.1966 3.7364 3.0398 1.8978 2.138 1.3955 1.862 2.7152 5.5117 6.9512 7.5412 2.1688 -1.2839 -2.527 2.527 -0.85 -0.4161 0.5588 0.5588 -0.4161 1.3406 1.3406 -1.8347 -1.1364 0.9105 0.7813 -2.0114 1.9036 0.3611 -0.1911 1.144 0.0004 -1.0206 -0.4161 2.0897 1.9451 1.6096 -1.0542 1.3858 0.9193 0.1769 -2.57 -0.9346 -0.2579 0.6394 6 5 6 5 6 5 6 7 8 10 2 19 15 21 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E0703800000000000000000000000000000122000000000000000600000000900000001A00000800000D54A080020208000006008802A0D2080200000020000008080140004800041200210002400004C000082183CAECFCCE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-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 2021.05.07 (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-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 2021.05.07 (3<I>a</I><I>R</I>,5<I>R</I>,5<I>a</I><I>S</I>,8<I>a</I><I>S</I>,9<I>a</I><I>S</I>)-8<I>a</I>-hydroxy-5-methyl-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 2021.05.07 (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-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 2021.05.07 (3aR,5R,5aS,8aS,9aS)-5-methyl-1-methylidene-8a-oxidanyl-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 2021.05.07 (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-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 2021.05.07 InChI=1S/C14H16O4/c1-7-5-11-9(8(2)13(16)18-11)6-14(17)10(7)3-4-12(14)15/h3-4,7,9-11,17H,2,5-6H2,1H3/t7-,9+,10-,11-,14+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KLMULHKUMZKNJD-WZVUWSIYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2C(CC3(C1C=CC3=O)O)C(=C)C(=O)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@@H]2[C@@H](C[C@@]3([C@@H]1C=CC3=O)O)C(=C)C(=O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.10485899 18 5 5 0 0 0 0 0 1 -1