About (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide (PubChem CID 159324167) has the molecular formula C130H215N3O15
and a molecular weight of 2060.16 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide.
Frequently Asked Questions
What is the IUPAC name of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide (CID 159324167) is (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)N(C)OC.CC1(C)CCC[C@@]2(C)[C@H]1CCC1(CC1)[C@@H]2C/C=C1\C(=O)OCC1O.CC1(C)CCC[C@@]2(C)[C@H]1CCC1(CC1)[C@@H]2CC=C1CCOC1=O.CC1(C)CCC[C@@]2(C)[C@H]1CCC1(CC1)[C@@H]2CC=O.CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12.CON(C)C(=O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.CON(C)C(=O)C[C@H]1C2(CC[C@H]3C(C)(C)CCC[C@@]31C)CC2.
What is the InChIKey of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
The InChIKey is LEDKFZRUKSTEQP-DKYKREJQSA-N. The full InChI is InChI=1S/C21H32O3.C21H32O2.C19H33NO2.C18H33NO3.C18H31NO2.C17H28O.C16H26O2/c1-19(2)8-4-9-20(3)16(19)7-10-21(11-12-21)17(20)6-5-14-15(22)13-24-18(14)23;1-19(2)9-4-10-20(3)16(19)7-11-21(12-13-21)17(20)6-5-15-8-14-23-18(15)22;1-17(2)8-6-9-18(3)14(17)7-10-19(11-12-19)15(18)13-16(21)20(4)22-5;1-16(2)9-7-10-17(3)13(16)8-11-18(4,21)14(17)12-15(20)19(5)22-6;1-13-8-9-15-17(2,3)10-7-11-18(15,4)14(13)12-16(20)19(5)21-6;1-15(2)7-4-8-16(3)13(15)5-9-17(10-11-17)14(16)6-12-18;1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h5,15-17,22H,4,6-13H2,1-3H3;5,16-17H,4,6-14H2,1-3H3;14-15H,6-13H2,1-5H3;13-14,21H,7-12H2,1-6H3;14-15H,1,7-12H2,2-6H3;12-14H,4-11H2,1-3H3;11-12H,5-10H2,1-4H3/b14-5-;;;;;;/t15?,16-,17+,20-;16-,17+,20-;14-,15+,18-;13-,14+,17-,18+;14-,15-,18+;13-,14+,16-;11-,12+,15-,16+/m0000000/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide has a molecular weight of 2060.16 g/mol, XLogP of 30.05, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]acetaldehyde;(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one;3-[2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]ethylidene]oxolan-2-one;2-[(1S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]-N-methoxy-N-methylacetamide;2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 159324167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).