448372 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 15 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 6 7 8 15 9 24 10 25 11 26 13 28 29 30 10 11 16 12 17 14 18 13 19 20 21 22 15 23 27 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 2 1 1 9 2 10 11 16 1 1 10 3 9 12 17 1 1 11 4 9 14 18 1 1 14 11 23 15 27 1 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 9.4651 6.001 5.135 6.8671 2.5369 10.3312 9.9651 8.9651 6.001 5.135 6.8671 4.269 3.403 7.7331 8.5991 6.538 5.672 6.3301 3.8705 4.6675 3.8015 3.0044 7.7331 5.4641 4.5981 7.404 8.5991 2 10.8681 10.5851 -0.25 -1.25 1.25 1.25 -0.25 -0.75 0.616 -1.116 -0.25 0.25 0.25 -0.25 0.25 -0.25 0.25 -0.56 0.56 0.56 -0.7249 -0.7249 0.7249 0.7249 -0.87 -1.56 1.56 1.56 0.87 0.06 -0.44 0.616 5 5 6 9 10 11 2 3 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 248 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603802000000000000000000000000000000000000000000000000000000000000001A08000820000814A8800200000000021080402042008000000020000008000000000801140200010000400005C000011001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>E</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E,3R,4S,5R)-3,4,5,7-tetrakis(oxidanyl)hept-1-enyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CZQSGBWQBMZTMQ-AEVYZNAZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.05553981 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H15O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CO)C(C(C(C=CP(=O)(O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CO)[C@H]([C@@H]([C@@H](/C=C/P(=O)(O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.05553981 15 3 3 0 1 1 0 0 1 -1