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

C20H36O7Si — CID 10895000

IUPACdimethyl (3S,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+/m0/s1
InChIKeyMGKASAOLZVSXBO-YIOZNXECSA-N
MW416.59 g/mol
LogP3.13
Rot. Bonds7

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

dimethyl (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate (PubChem CID 10895000) has the molecular formula C20H36O7Si and a molecular weight of 416.59 g/mol. Its IUPAC name is dimethyl (3S,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 (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
PubChem CID10895000
Molecular FormulaC20H36O7Si
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Namedimethyl (3S,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+/m0/s1
InChIKeyMGKASAOLZVSXBO-YIOZNXECSA-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 (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate with MolForge

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Related Compounds

[2-(methoxymethoxy)cyclopentyl]oxy-trimethylsilane
CID 141374602
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
CID 11002034
[2-(methoxymethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225191
cis-methyl (1R,2R)-1-acetamido-2-(methoxymethoxy)cyclobutane-1-carboxylate
CID 11345257
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
CID 11110260
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131
dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
CID 135021510
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
CID 101354324
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
CID 102308342
CID 102308342
methyl (3aS,6aR,10R,10aS)-3-hydroxy-10-(2-methoxyethoxymethoxy)-5-oxo-3a,4,6,6a,7,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-carboxylate
CID 10090659
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
CID 102041496

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,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 (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate (CID 10895000) is dimethyl (3S,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 (3S,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 (3S,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 (3S,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-YIOZNXECSA-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+/m0/s1.
What are the key properties of dimethyl (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate?
dimethyl (3S,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 (3S,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 10895000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).