About (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
(3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol (PubChem CID 158927291) has the molecular formula C67H118O27
and a molecular weight of 1360.68 g/mol. Its IUPAC name is (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol.
Frequently Asked Questions
What is the IUPAC name of (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
The IUPAC name of (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol (CID 158927291) is (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol.
What is the SMILES notation for (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
The canonical SMILES for (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol is CC1(C)O[C@@H]2C(O)[C@@H]3OC(C)(C)O[C@@H]3C(O)[C@@H]2O1.CC1(C)O[C@@H]2C(OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3C(O)[C@@H]2O1.CC1[C@H]2OC(C)(C)O[C@H]2C(O)[C@H]2OC(C)(C)O[C@@H]12.C[C@@H]1[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12.C[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
The InChIKey is JIPKWXOZEFYNMD-KPPUJRDVSA-N. The full InChI is InChI=1S/C19H26O6.2C13H22O5.C12H20O6.C10H18O5.5H2/c1-18(2)22-13-12(20)14-17(25-19(3,4)23-14)15(16(13)24-18)21-10-11-8-6-5-7-9-11;1-6-8-10(17-12(2,3)15-8)7(14)11-9(6)16-13(4,5)18-11;1-6-7(14)9-11(18-13(4,5)16-9)10-8(6)15-12(2,3)17-10;1-11(2)15-7-5(13)9-10(6(14)8(7)16-11)18-12(3,4)17-9;1-4-5(11)6(12)7(13)9-8(4)14-10(2,3)15-9;;;;;/h5-9,12-17,20H,10H2,1-4H3;2*6-11,14H,1-5H3;5-10,13-14H,1-4H3;4-9,11-13H,1-3H3;5*1H/t12?,13-,14+,15?,16-,17+;6?,7?,8-,9+,10+,11-;6-,7+,8-,9+,10-,11+;5?,6?,7-,8+,9+,10-;4-,5+,6+,7+,8-,9+;;;;;/m..1.1...../s1/i;;;;;5*1+1.
What are the key properties of (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
(3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol has a molecular weight of 1360.68 g/mol, XLogP of 4.29, 3 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol is sourced from PubChem (CID 158927291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).