[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane

C79H115BBr3Cl2FN4O12S — CID 158289454

About [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane

[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane (PubChem CID 158289454) has the molecular formula C79H115BBr3Cl2FN4O12S and a molecular weight of 1686.31 g/mol. Its IUPAC name is [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane.

Molecular Properties

• Compound Name: [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane
• PubChem CID: 158289454
• Molecular Formula: C79H115BBr3Cl2FN4O12S
• Molecular Weight: 1686.31 g/mol
• Exact Mass: 1681.53
• IUPAC Name: [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane
• SMILES: BrB(Br)Br.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](COS(C)(=O)=O)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](Cn3ccnc3)CC3C(C)(C)CCC[C@@]32C)c1.C[C@@H]1[C@@H](Cn2ccnc2)CC2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.ClCCl.[2H]CF
• InChI: InChI=1S/C27H38N2O3.C25H34N2O3.C25H38O6S.CH2Cl2.CH3F.BBr3/c1-18-20(16-29-11-10-28-17-29)14-23-26(2,3)8-7-9-27(23,4)24(18)25(30)19-12-21(31-5)15-22(13-19)32-6;1-16-18(14-27-9-8-26-15-27)12-21-24(2,3)6-5-7-25(21,4)22(16)23(30)17-10-19(28)13-20(29)11-17;1-16-18(15-31-32(7,27)28)13-21-24(2,3)9-8-10-25(21,4)22(16)23(26)17-11-19(29-5)14-20(12-17)30-6;2-1-3;1-2;2-1(3)4/h10-13,15,17-18,20,23-24H,7-9,14,16H2,1-6H3;8-11,13,15-16,18,21-22,28-29H,5-7,12,14H2,1-4H3;11-12,14,16,18,21-22H,8-10,13,15H2,1-7H3;1H2;1H3;/t18-,20-,23?,24-,27+;2*16-,18-,21?,22-,25+;;;/m111.../s1/i;;;;1D
• InChIKey: GLEHVRZFNDAUPH-HIZRDUIJSA-N
• XLogP: 20.30
• TPSA: 207.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.31
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane?

The IUPAC name of [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane (CID 158289454) is [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane.

What is the SMILES notation for [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane?

The canonical SMILES for [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane is BrB(Br)Br.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](COS(C)(=O)=O)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](Cn3ccnc3)CC3C(C)(C)CCC[C@@]32C)c1.C[C@@H]1[C@@H](Cn2ccnc2)CC2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.ClCCl.[2H]CF.

What is the InChIKey of [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane?

The InChIKey is GLEHVRZFNDAUPH-HIZRDUIJSA-N. The full InChI is InChI=1S/C27H38N2O3.C25H34N2O3.C25H38O6S.CH2Cl2.CH3F.BBr3/c1-18-20(16-29-11-10-28-17-29)14-23-26(2,3)8-7-9-27(23,4)24(18)25(30)19-12-21(31-5)15-22(13-19)32-6;1-16-18(14-27-9-8-26-15-27)12-21-24(2,3)6-5-7-25(21,4)22(16)23(30)17-10-19(28)13-20(29)11-17;1-16-18(15-31-32(7,27)28)13-21-24(2,3)9-8-10-25(21,4)22(16)23(26)17-11-19(29-5)14-20(12-17)30-6;2-1-3;1-2;2-1(3)4/h10-13,15,17-18,20,23-24H,7-9,14,16H2,1-6H3;8-11,13,15-16,18,21-22,28-29H,5-7,12,14H2,1-4H3;11-12,14,16,18,21-22H,8-10,13,15H2,1-7H3;1H2;1H3;/t18-,20-,23?,24-,27+;2*16-,18-,21?,22-,25+;;;/m111.../s1/i;;;;1D;.

What are the key properties of [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane?

[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane has a molecular weight of 1686.31 g/mol, XLogP of 20.30, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane is sourced from PubChem (CID 158289454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).