122331 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 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 2 3 8 9 10 11 12 22 13 23 14 24 15 25 26 11 12 16 13 17 14 18 15 19 15 20 21 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 12 11 16 2 1 11 3 10 13 17 1 1 12 4 10 14 18 1 1 13 5 11 15 19 1 1 14 6 15 12 20 2 1 15 7 14 13 21 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 6.6648 6.0812 6.0812 4.269 4.269 2.5369 2.5369 7.4739 7.4739 5.135 5.135 4.269 4.269 3.403 3.403 5.225 5.225 4.8059 4.8059 3.403 3.403 3.732 3.732 2 2 8.0403 0 0.8047 -0.8047 2 -2 1 -1 -0.5878 0.5878 0.5 -0.5 1 -1 0.5 -0.5 1.3452 -1.3452 1.31 -1.31 1.12 -1.12 2.31 -2.31 0.69 -0.69 -0.3356 5 5 5 6 6 5 10 11 12 13 14 15 16 17 4 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 282 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0603C02000000000000000000000000000120000000300000000000000048000000001A00000820000814A08002000000000310004000000080000000000000000000000000011002000000004000050000010001C060040000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>a</I><I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-2-hydroxy-2-oxo-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4R,5S,6S,7R,7aS)-2-oxidanyl-2-oxidanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aR,4R,5S,6S,7R,7aS)-2-hydroxy-2-keto-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SXHMVNXROAUURW-FTYOSCRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.01915430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H11O8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1(C(C(C2C(C1O)OP(=O)(O2)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.01915430 15 6 6 0 0 0 0 0 1 1