dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate

C20H36O7Si — CID 10884227

IUPACdimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
SMILESCOCO[C@@H]1CCC[C@@H]2C(C(=O)OC)(C(=O)OC)C[C@H](O[Si](C)(C)C)C[C@]21C
InChIInChI=1S/C20H36O7Si/c1-19-11-14(27-28(5,6)7)12-20(17(21)24-3,18(22)25-4)15(19)9-8-10-16(19)26-13-23-2/h14-16H,8-13H2,1-7H3/t14-,15+,16-,19-/m1/s1
InChIKeyMGKASAOLZVSXBO-YYAJDYIMSA-N
MW416.59 g/mol
LogP3.13
Rot. Bonds7

About dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate

dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate (PubChem CID 10884227) has the molecular formula C20H36O7Si and a molecular weight of 416.59 g/mol. Its IUPAC name is dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
PubChem CID10884227
Molecular FormulaC20H36O7Si
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Namedimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
SMILESCOCO[C@@H]1CCC[C@@H]2C(C(=O)OC)(C(=O)OC)C[C@H](O[Si](C)(C)C)C[C@]21C
InChIInChI=1S/C20H36O7Si/c1-19-11-14(27-28(5,6)7)12-20(17(21)24-3,18(22)25-4)15(19)9-8-10-16(19)26-13-23-2/h14-16H,8-13H2,1-7H3/t14-,15+,16-,19-/m1/s1
InChIKeyMGKASAOLZVSXBO-YYAJDYIMSA-N
XLogP3.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate (CID 10884227) is dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate is COCO[C@@H]1CCC[C@@H]2C(C(=O)OC)(C(=O)OC)C[C@H](O[Si](C)(C)C)C[C@]21C.
What is the InChIKey of dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
The InChIKey is MGKASAOLZVSXBO-YYAJDYIMSA-N. The full InChI is InChI=1S/C20H36O7Si/c1-19-11-14(27-28(5,6)7)12-20(17(21)24-3,18(22)25-4)15(19)9-8-10-16(19)26-13-23-2/h14-16H,8-13H2,1-7H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate has a molecular weight of 416.59 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate is sourced from PubChem (CID 10884227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).