(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane

C98H189BrO8Si6 — CID 160814246

About (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane

(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane (PubChem CID 160814246) has the molecular formula C98H189BrO8Si6 and a molecular weight of 1744.00 g/mol. Its IUPAC name is (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
• PubChem CID: 160814246
• Molecular Formula: C98H189BrO8Si6
• Molecular Weight: 1744.00 g/mol
• Exact Mass: 1741.22
• IUPAC Name: (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane
• SMILES: C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
• InChI: InChI=1S/C49H94O4Si3.C29H60O4Si3.C20H35Br/c1-36(25-22-31-45(3,4)5)40-29-30-41-38(26-23-32-49(40,41)15)27-28-39-35-42(52-55(18,19)47(9,10)11)44(43(37(39)2)53-56(20,21)48(12,13)14)50-33-24-34-51-54(16,17)46(6,7)8;1-18-21-25(33-36(16,17)29(9,10)11)26(24(19-2)32-35(14,15)28(6,7)8)30-22-20-23-31-34(12,13)27(3,4)5;1-15(8-6-12-19(2,3)4)17-10-11-18-16(14-21)9-7-13-20(17,18)5/h27-28,36,40-44H,2,22-26,29-35H2,1,3-21H3;1,19,24-26H,2,20-23H2,3-17H3;14-15,17-18H,6-13H2,1-5H3/b38-27+,39-28-;;16-14+/t36-,40-,41+,42-,43-,44-,49-;24-,25-,26+;15-,17-,18+,20-/m111/s1
• InChIKey: SERVUKFJRUTWNT-NSFQAYNJSA-N
• XLogP: 31.55
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1744.00
LogP ≤ 5	31.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?

The IUPAC name of (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane (CID 160814246) is (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?

The canonical SMILES for (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCCCO[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.

What is the InChIKey of (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?

The InChIKey is SERVUKFJRUTWNT-NSFQAYNJSA-N. The full InChI is InChI=1S/C49H94O4Si3.C29H60O4Si3.C20H35Br/c1-36(25-22-31-45(3,4)5)40-29-30-41-38(26-23-32-49(40,41)15)27-28-39-35-42(52-55(18,19)47(9,10)11)44(43(37(39)2)53-56(20,21)48(12,13)14)50-33-24-34-51-54(16,17)46(6,7)8;1-18-21-25(33-36(16,17)29(9,10)11)26(24(19-2)32-35(14,15)28(6,7)8)30-22-20-23-31-34(12,13)27(3,4)5;1-15(8-6-12-19(2,3)4)17-10-11-18-16(14-21)9-7-13-20(17,18)5/h27-28,36,40-44H,2,22-26,29-35H2,1,3-21H3;1,19,24-26H,2,20-23H2,3-17H3;14-15,17-18H,6-13H2,1-5H3/b38-27+,39-28-;;16-14+/t36-,40-,41+,42-,43-,44-,49-;24-,25-,26+;15-,17-,18+,20-/m111/s1.

What are the key properties of (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane?

(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane has a molecular weight of 1744.00 g/mol, XLogP of 31.55, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;3-[(1R,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane;3-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-1-en-7-yn-4-yl]oxypropoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 160814246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).