methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

C18H34O3Si — CID 58379437

IUPACmethyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C18H34O3Si/c1-17(2,3)22(6,7)21-15-11-10-14-13(16(19)20-5)9-8-12-18(14,15)4/h13-15H,8-12H2,1-7H3/t13-,14+,15+,18+/m1/s1
InChIKeyDEIUFTXBNCLBRV-LLDVTBCESA-N
MW326.55 g/mol
LogP4.77
Rot. Bonds3

About methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 58379437) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID58379437
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Namemethyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C18H34O3Si/c1-17(2,3)22(6,7)21-15-11-10-14-13(16(19)20-5)9-8-12-18(14,15)4/h13-15H,8-12H2,1-7H3/t13-,14+,15+,18+/m1/s1
InChIKeyDEIUFTXBNCLBRV-LLDVTBCESA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 58379437) is methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is COC(=O)[C@@H]1CCC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is DEIUFTXBNCLBRV-LLDVTBCESA-N. The full InChI is InChI=1S/C18H34O3Si/c1-17(2,3)22(6,7)21-15-11-10-14-13(16(19)20-5)9-8-12-18(14,15)4/h13-15H,8-12H2,1-7H3/t13-,14+,15+,18+/m1/s1.
What are the key properties of methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 326.55 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 58379437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).