91469 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 8 8 8 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 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 6 9 15 31 18 32 5 6 8 19 7 20 21 22 23 9 10 11 12 13 14 24 16 25 17 26 15 27 15 28 18 29 18 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 4 5 8 6 19 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 6.0682 2.5381 10.3984 6.9343 6.0682 6.9343 5.2022 7.8003 5.2022 4.3083 7.8003 8.6663 4.3083 3.4022 3.4022 8.6663 9.5323 9.5323 6.9343 6.4668 5.6697 7.1463 7.5449 4.3154 7.2634 8.6663 4.3154 2.8665 8.6663 10.0693 2 10.9353 -1.7327 -1.7568 1.7673 -0.2327 0.2673 -1.2327 -0.2327 0.2673 -1.2327 0.302 1.2673 -0.2327 -1.7673 -0.2119 -1.2535 1.7673 0.2673 1.2673 0.3873 0.7423 0.7423 -1.8153 -1.125 0.922 1.5773 -0.8527 -2.3873 0.1002 2.3873 -0.0427 -1.4489 1.4573 5 8 8 8 8 8 8 8 8 8 8 8 8 4 7 7 8 8 9 10 11 12 13 14 16 17 8 9 10 11 12 13 14 16 17 15 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000346080000000000000914000001A00000800000D04A098023006800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-(4-hydroxyphenyl)chroman-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-3-(4-hydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-(4-hydroxyphenyl)chroman-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ADFCQWZHKCXPAJ-GFCCVEGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.094294304 18 1 1 0 0 0 0 0 1 6