115056 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 8 8 8 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 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 5 6 7 30 8 31 6 9 10 14 7 8 11 12 13 9 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 7 2 5 9 15 3 1 8 3 5 10 16 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 3.4352 2.6176 6.3119 4.6718 4.413 4.3012 3.0403 5.8119 2.6982 6.0707 4.1541 4.0424 5.0083 4.6578 3.4722 5.4134 2.504 2.1125 6.6647 6.2656 3.5553 3.9937 4.753 4.6412 3.8819 3.4435 5.4467 5.4467 4.5699 2 6.9319 0.9505 -2.3624 -2.2389 0.1019 -0.8641 1.4505 -1.4561 -1.3729 -0.5164 -0.407 -1.83 2.4164 2.1576 -0.518 -1.9008 -1.8479 0.0724 -0.7196 -0.5847 0.1816 -1.6695 -2.4289 -1.9905 2.5769 3.0153 2.256 1.7192 2.596 2.596 -2.4164 -2.2389 3 3 7 8 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 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 2 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 00000371E0703000000000000000000000000000000000000000344880000000000000000000001A00000800000D54A08002020000000600000000000000000000000000000000000000011002000000024000050000030001C0E0F40E8000000000000000C000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSNQSLSBBZFGBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.125594432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H18O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CC(C(O1)(C(C2)O)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CC(C(O1)(C(C2)O)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.125594432 13 2 0 2 0 0 0 0 1 -1