71446316 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 8 8 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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 9 16 15 24 16 25 26 27 28 29 30 8 9 10 12 13 11 14 17 15 18 16 19 20 21 22 15 23 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 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 7.1719 3.6417 8.9039 0.5369 6.0038 6.0038 6.3058 7.1719 6.3058 5.4119 5.4119 8.0379 7.1719 4.5058 4.5058 8.0379 5.4191 5.4191 8.5748 7.7919 7.1719 6.5519 3.9701 3.1036 1.0739 0 6.5407 5.4668 6.5407 5.4668 0.6546 0.6305 0.6546 4.4208 6.3044 8.8415 2.1546 2.6546 1.1546 2.6893 0.62 2.1546 3.6546 2.1754 1.1338 1.1546 3.3092 0 2.4646 3.6546 4.2746 3.6546 2.4875 0.9384 4.7308 4.7308 6.6144 6.6144 9.1515 9.1515 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 10 11 12 14 9 16 8 9 10 12 11 14 15 16 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-chromen-2-one;trihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methyl-1-benzopyran-2-one;trihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methylchromen-2-one;trihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-4-methylchromen-2-one;trihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-7-oxidanyl-chromen-2-one;trihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hymecromone;trihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8O3.3H2O/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;;;/h2-5,11H,1H3;3*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KDTDONHAEGOQSI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.07903816 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H14O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)OC2=C1C=CC(=C2)O.O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=O)OC2=C1C=CC(=C2)O.O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.07903816 16 0 0 0 0 0 0 0 4 -1