5204 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 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 6 6 6 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 26 26 9 11 10 12 19 25 20 26 23 25 24 26 8 9 12 27 10 11 28 13 29 14 30 31 32 33 34 15 17 16 18 19 35 20 36 21 37 22 38 23 24 23 39 24 40 41 42 43 44 1 1 1 1 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 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 7 8 9 12 27 3 1 8 7 10 11 28 3 1 9 1 7 13 29 3 1 10 2 8 14 30 3 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 36 37 38 39 40 41 42 43 44 8.5149 6.2344 12.1637 2.585 12.1637 2.5822 7.7058 7.0367 8.6194 6.1296 7.5367 7.2066 9.4854 5.2627 10.3514 4.3976 9.4854 5.261 11.2175 3.5307 10.3514 4.3941 11.2175 3.529 12.7473 2 8.1201 6.6212 9.1394 5.6101 7.7283 6.9703 7.0141 7.7725 10.3514 4.3986 8.9485 5.7974 10.3514 4.393 13.2082 13.2082 1.5384 1.5398 1.0312 -1.0222 -0.1586 0.1555 -1.7681 1.765 -0.3701 0.373 0.0366 -0.0336 1.2391 -1.2297 -0.4634 0.4649 0.0366 -0.0366 -1.4634 1.4649 -0.4634 0.4619 -1.9634 1.9634 -1.4634 1.4619 -0.9634 0.9592 -0.8314 0.8333 0.3743 -0.372 1.8287 1.4912 -1.8191 -1.483 0.6566 -0.6566 -1.7734 1.7758 -2.5834 2.5834 -1.3781 -0.5486 1.3732 0.5437 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 13 13 14 14 15 16 17 18 19 20 21 22 12 11 13 14 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000122448900306000000000120048014000001A00000000000D14A09803300E800004008002204200000208002020000888000688881D262284311AA2302225C0110EA807C0E0FC0EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-(1,3-benzodioxol-5-yl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PEYUIKBAABKQKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.11033829 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.11033829 26 4 0 4 0 0 0 0 1 1