172675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 12 13 14 6 11 12 23 11 13 24 6 7 15 16 9 17 8 10 11 12 18 19 20 13 21 14 14 22 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 6 1 5 9 17 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 6.3981 3.732 5.4804 2 5.492 6.3981 4.5981 4.5981 7.2622 3.732 5.492 3.732 2.866 2.866 5.8856 5.0874 6.9356 7.5742 7.7979 6.9501 3.732 2.3291 3.1951 2 -0.1758 -1.655 -1.6896 1.345 1.3797 0.8658 0.845 -0.155 1.3692 1.345 -0.6897 -0.655 0.845 -0.155 1.8587 1.8494 0.5569 0.8334 1.6812 1.9049 1.965 -0.465 -1.965 1.965 5 8 8 8 8 8 8 6 7 7 8 10 12 13 9 8 10 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 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 2 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 00000371C0703800000000000000000000000000000000000000344000000000000000910000001A00000800000C14A09802320E80000600880220D208000200002420000088010608C808273682351A82714025E01508B90788ECBCCEA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-6,8-dihydroxy-3-methyl-isochroman-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-methyl-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-6,8-dihydroxy-3-methyl-isochroman-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DHLPMLVSBRRUGA-RXMQYKEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.05790880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=C(C(=CC(=C2)O)O)C(=O)O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.05790880 14 1 1 0 0 0 0 0 1 -1