70598593 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 6 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 3 4 5 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 20 20 21 21 8 9 10 30 18 19 18 6 7 22 23 8 10 9 13 12 15 11 14 18 14 24 16 25 26 17 27 17 28 29 20 31 32 21 33 34 35 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 31 32 33 34 35 4.666 6.4144 9.0641 8.1923 4.666 5.5321 3.8 5.5321 3.8 6.426 7.3321 6.426 2.9061 7.3321 2.9061 2 2 8.1962 9.9282 10.7961 11.6602 5.0646 4.2675 6.4188 2.9132 7.8678 2.9132 1.4643 1.4643 5.874 10.3249 9.5278 10.7985 12.1984 11.6578 -1.6518 1.3827 -0.1244 1.3723 0.3481 -0.1519 -0.1519 -1.1518 -1.1518 0.3828 -0.131 -1.6865 0.3828 -1.1727 -1.6865 -0.131 -1.1727 0.3723 0.379 -0.1177 0.3856 0.8231 0.8231 -2.3065 1.0028 -1.4847 -2.3065 0.181 -1.4847 1.6865 0.8555 0.8524 -0.7377 0.0777 1.0056 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 15 16 8 10 9 13 12 15 11 14 14 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C04A09802300E80000600880220D208000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 allyl 1-hydroxy-9H-xanthene-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-9H-xanthene-2-carboxylic acid prop-2-enyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl 1-hydroxy-9<I>H</I>-xanthene-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl 1-hydroxy-9H-xanthene-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl 1-oxidanyl-9H-xanthene-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-hydroxy-9H-xanthene-2-carboxylic acid allyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14O4/c1-2-9-20-17(19)12-7-8-15-13(16(12)18)10-11-5-3-4-6-14(11)21-15/h2-8,18H,1,9-10H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OOVNXTSOADAGKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCOC(=O)C1=C(C2=C(C=C1)OC3=CC=CC=C3C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCOC(=O)C1=C(C2=C(C=C1)OC3=CC=CC=C3C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.08920892 21 0 0 0 0 0 0 0 1 -1