162184 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 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 4 11 4 12 16 40 5 6 7 10 17 8 18 19 9 20 21 9 13 22 23 24 14 15 25 12 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1 1 1 1 4 1 2 5 6 3 1 5 4 7 10 17 3 1 8 6 9 13 22 3 1 11 1 12 16 26 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 4.5878 4.5878 7.2614 4 3.5 3.5 2.5 2.5 2 4 5.5388 5.5388 2 3.5 5 6.3479 4.12 4.0826 3.3923 1.9174 2.6077 1.88 1.525 1.525 3.38 5.4418 5.6678 6.1554 2.5369 1.69 1.4631 2.9631 3.19 4.0369 5 5.62 5 6.6946 5.9019 7.763 1.242 -0.376 1.1141 0.433 -0.433 1.299 -0.433 1.299 0.433 -1.299 0.933 -0.067 2.1651 -2.1651 -1.299 1.5208 -0.433 1.5111 1.9096 -0.6451 -1.0436 1.299 0.8315 0.0345 -1.299 1.5454 -0.6734 -0.0022 2.4751 2.702 1.8551 -1.8551 -2.702 -2.4751 -1.919 -1.299 -0.679 2.0348 1.9515 1.4785 3 3 3 3 4 5 8 11 6 10 13 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 241 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 1 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 00000371E0703000000000000000000000000000000120000000300000000000000000000000001A00000800000D14A0800202080000060000000000000000000000000000000000000011100200000022400005000007000180C0F00E80000000000000008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBJCYZPANVLBRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.17254462 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H24O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC(C2(C1)OCC(O2)CO)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC(C2(C1)OCC(O2)CO)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.17254462 16 4 0 4 0 0 0 0 1 -1