methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C18H32O3Si — CID 11012788

IUPACmethyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C18H32O3Si/c1-18(2,3)22(5,6)21-15-12-8-10-13-9-7-11-14(16(13)15)17(19)20-4/h7,9,13-16H,8,10-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyDFCZDXCYDVNQGC-VGWMRTNUSA-N
MW324.54 g/mol
LogP4.54
Rot. Bonds3

About methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 11012788) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID11012788
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Namemethyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C18H32O3Si/c1-18(2,3)22(5,6)21-15-12-8-10-13-9-7-11-14(16(13)15)17(19)20-4/h7,9,13-16H,8,10-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyDFCZDXCYDVNQGC-VGWMRTNUSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 11012788) is methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@H]1CC=C[C@H]2CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is DFCZDXCYDVNQGC-VGWMRTNUSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-18(2,3)22(5,6)21-15-12-8-10-13-9-7-11-14(16(13)15)17(19)20-4/h7,9,13-16H,8,10-12H2,1-6H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 324.54 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11012788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).