3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate

C57H112Cl2O6Si4 — CID 162215804

IUPAC3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCOC(=O)C1CC1(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.ClCCl
InChIInChI=1S/C30H58O4Si2.C26H52O2Si2.CH2Cl2/c1-13-32-26(31)23-21-30(23,19-20-33-35(9,10)27(2,3)4)25-17-16-22-24(15-14-18-29(22,25)8)34-36(11,12)28(5,6)7;1-20(17-19-27-29(9,10)24(2,3)4)21-15-16-22-23(14-13-18-26(21,22)8)28-30(11,12)25(5,6)7;2-1-3/h22-25H,13-21H2,1-12H3;21-23H,1,13-19H2,2-12H3;1H2/t22?,23?,24-,25-,29-,30?;21-,22?,23+,26-;/m01./s1
InChIKeyZTLHNMVWZXZAFU-LJDZNQMSSA-N
MW1076.77 g/mol
LogP18.56
Rot. Bonds16

About 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate

3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate (PubChem CID 162215804) has the molecular formula C57H112Cl2O6Si4 and a molecular weight of 1076.77 g/mol. Its IUPAC name is 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate
PubChem CID162215804
Molecular FormulaC57H112Cl2O6Si4
Molecular Weight1076.77 g/mol
Exact Mass1074.69
IUPAC Name3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCOC(=O)C1CC1(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.ClCCl
InChIInChI=1S/C30H58O4Si2.C26H52O2Si2.CH2Cl2/c1-13-32-26(31)23-21-30(23,19-20-33-35(9,10)27(2,3)4)25-17-16-22-24(15-14-18-29(22,25)8)34-36(11,12)28(5,6)7;1-20(17-19-27-29(9,10)24(2,3)4)21-15-16-22-23(14-13-18-26(21,22)8)28-30(11,12)25(5,6)7;2-1-3/h22-25H,13-21H2,1-12H3;21-23H,1,13-19H2,2-12H3;1H2/t22?,23?,24-,25-,29-,30?;21-,22?,23+,26-;/m01./s1
InChIKeyZTLHNMVWZXZAFU-LJDZNQMSSA-N
XLogP18.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.77
LogP ≤ 518.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate?
The IUPAC name of 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate (CID 162215804) is 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate?
The canonical SMILES for 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate is C=C(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCOC(=O)C1CC1(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.ClCCl.
What is the InChIKey of 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate?
The InChIKey is ZTLHNMVWZXZAFU-LJDZNQMSSA-N. The full InChI is InChI=1S/C30H58O4Si2.C26H52O2Si2.CH2Cl2/c1-13-32-26(31)23-21-30(23,19-20-33-35(9,10)27(2,3)4)25-17-16-22-24(15-14-18-29(22,25)8)34-36(11,12)28(5,6)7;1-20(17-19-27-29(9,10)24(2,3)4)21-15-16-22-23(14-13-18-26(21,22)8)28-30(11,12)25(5,6)7;2-1-3/h22-25H,13-21H2,1-12H3;21-23H,1,13-19H2,2-12H3;1H2/t22?,23?,24-,25-,29-,30?;21-,22?,23+,26-;/m01./s1.
What are the key properties of 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate?
3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate has a molecular weight of 1076.77 g/mol, XLogP of 18.56, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]but-3-enoxy-tert-butyl-dimethylsilane;dichloromethane;ethyl 2-[(1S,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 162215804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).