146694 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 8 8 8 8 8 6 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 18 19 19 21 21 21 6 11 15 31 11 20 21 18 32 7 9 22 8 23 24 10 12 13 14 11 15 16 25 18 26 19 27 17 17 28 29 20 20 30 33 34 35 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 6 1 9 7 22 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 5.5321 2.9176 4.666 8.9962 8.9962 5.5321 4.666 3.8 6.3981 3.8 4.666 2.9061 7.2641 6.3981 2.9061 2 2 8.1301 7.2641 8.1301 8.9962 5.5321 5.0646 4.2675 2.9132 7.2641 5.8612 1.4643 1.4643 7.2641 2.3843 8.9962 9.6162 8.9962 8.3762 -1.0746 -2.6092 -2.5746 1.9254 -0.0746 -0.0746 0.4254 -0.0746 0.4254 -1.0746 -1.5746 0.4601 -0.0746 1.4254 -1.6093 -0.0538 -1.0954 0.4254 1.9254 1.4254 2.9254 0.5454 0.9003 0.9003 1.08 -0.6946 1.7354 0.2583 -1.4075 2.5454 -2.9254 -0.6946 2.9254 3.5454 2.9254 6 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 10 12 13 14 15 16 18 19 9 10 12 13 14 15 16 18 19 17 17 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A09802320E80000600880220D208000208002420000888010688C80D273686351A82716325E0110BB907C8ECFCCEA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-(4-methoxy-3-oxidanyl-phenyl)-8-oxidanyl-3,4-dihydroisochromen-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PBILBHLAPJTJOT-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.08412354 21 1 1 0 0 0 0 0 1 -1