65717 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 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 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 34 34 34 11 13 14 21 16 19 16 22 20 29 21 22 24 33 29 33 12 13 14 15 16 35 36 37 17 38 17 18 39 40 19 20 41 42 43 23 25 24 44 45 27 28 26 46 47 30 31 48 49 50 51 52 53 54 32 55 56 57 58 59 60 61 62 63 34 64 65 66 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 13 12 14 2 1 12 11 16 15 35 2 1 14 2 17 11 38 2 1 16 3 4 12 39 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 6.2061 8.0018 3.6629 4.5806 3.7204 8.0018 2.8486 10.5018 4.6037 12.0018 6.414 5.4629 7.1571 7.0018 5.4629 4.569 6.414 4.569 3.6629 4.5806 8.5018 3.7204 9.5018 10.0018 3.7319 2.8718 10.8678 9.1358 3.7319 2.8833 2 2.8718 11.5018 12.0018 5.5583 7.4482 7.6457 7.2832 4.0351 6.6056 3.1272 5.1898 4.7993 9.3941 10.0844 3.9507 4.3412 2.8646 10.5578 11.4047 11.1778 9.4458 8.5988 8.8258 2.2634 2.8905 3.5033 2.3038 1.4595 1.6962 3.1879 2.3384 2.5556 12.5387 12.3118 11.4648 -1.2872 0.5 -0.0208 -1.5346 3.0445 2.232 -1.5547 3.098 4.5344 2.232 -0.309 -0 -0.9782 0.5 1 -0.5347 1.309 1.5346 1.0208 2.5346 1.366 -2.0446 1.366 2.232 -3.0445 -3.5545 1.732 2.732 4.0445 -4.5545 -3.0646 4.5545 3.098 3.9641 -0.8447 -1.5256 -0.5965 -0.0525 -0.8499 1.8986 1.3328 2.4198 3.1147 0.7554 1.1539 -3.6247 -2.9298 -2.9346 1.1951 1.422 2.2689 3.2689 3.042 2.1951 -4.5616 -5.1744 -4.5473 -2.5241 -2.7608 -3.605 5.0878 4.8706 4.0211 3.6541 4.501 4.2741 5 6 6 6 11 12 14 16 1 35 2 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 915 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000001200000100000000200000000000000040000000001A00000000000D54B08003020800000400880220D2080000080020200000080100000819041600210022100005E0000EA003C0E03C0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetoxy-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetyloxy-3-methylbutanoic acid [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methyl-1-oxobutoxy)-6-spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>S</I>,6<I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7<I>a</I>-dihydro-1<I>H</I>-cyclopenta[c]pyran-7,2&apos;-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetoxy-3-methyl-butyric acid [(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-isovaleryloxy-spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWKBQAVMKVZEOT-STCFVSJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.19954721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H32O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.19954721 34 4 4 0 0 0 0 0 1 -1