[(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate

C35H59BrO4Si — CID 89114990

About [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate

[(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate (PubChem CID 89114990) has the molecular formula C35H59BrO4Si and a molecular weight of 651.84 g/mol. Its IUPAC name is [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate
• PubChem CID: 89114990
• Molecular Formula: C35H59BrO4Si
• Molecular Weight: 651.84 g/mol
• Exact Mass: 650.34
• IUPAC Name: [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)CCCC(C)(C)O)C[C@@H](OC(=O)CBr)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H59BrO4Si/c1-24(13-11-19-34(6,7)38)29-17-18-30-26(14-12-20-35(29,30)8)15-16-27-21-28(39-32(37)23-36)22-31(25(27)2)40-41(9,10)33(3,4)5/h15-16,24,28-31,38H,2,11-14,17-23H2,1,3-10H3/b26-15+,27-16-/t24?,28-,29-,30?,31+,35-/m1/s1
• InChIKey: KYNUUWQNXAGINX-PJZSKSMTSA-N
• XLogP: 9.68
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate?

The IUPAC name of [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate (CID 89114990) is [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate.

What is the SMILES notation for [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate?

The canonical SMILES for [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)CCCC(C)(C)O)C[C@@H](OC(=O)CBr)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate?

The InChIKey is KYNUUWQNXAGINX-PJZSKSMTSA-N. The full InChI is InChI=1S/C35H59BrO4Si/c1-24(13-11-19-34(6,7)38)29-17-18-30-26(14-12-20-35(29,30)8)15-16-27-21-28(39-32(37)23-36)22-31(25(27)2)40-41(9,10)33(3,4)5/h15-16,24,28-31,38H,2,11-14,17-23H2,1,3-10H3/b26-15+,27-16-/t24?,28-,29-,30?,31+,35-/m1/s1.

What are the key properties of [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate?

[(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate has a molecular weight of 651.84 g/mol, XLogP of 9.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate is sourced from PubChem (CID 89114990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).