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

C19H36O7Si — CID 11177181

IUPACmethyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C19H36O7Si/c1-17(2,3)27(9,10)26-12-11-19(23-8,16(20)22-7)15(21-6)14-13(12)24-18(4,5)25-14/h12-15H,11H2,1-10H3/t12-,13-,14-,15+,19-/m0/s1
InChIKeyCEUFXBWNIPYOAC-CYBJUQQLSA-N
MW404.58 g/mol
LogP2.87
Rot. Bonds5

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

methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 11177181) has the molecular formula C19H36O7Si and a molecular weight of 404.58 g/mol. Its IUPAC name is methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID11177181
Molecular FormulaC19H36O7Si
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Namemethyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C19H36O7Si/c1-17(2,3)27(9,10)26-12-11-19(23-8,16(20)22-7)15(21-6)14-13(12)24-18(4,5)25-14/h12-15H,11H2,1-10H3/t12-,13-,14-,15+,19-/m0/s1
InChIKeyCEUFXBWNIPYOAC-CYBJUQQLSA-N
XLogP2.87
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 166449036
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 168333537
methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10621849
methyl (1R,3R,7R,9R)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10709325
(1R,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 11165516
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
2-(Tert-butyldimethylsilyloxymethyl)-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 54553760

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 11177181) is methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is CEUFXBWNIPYOAC-CYBJUQQLSA-N. The full InChI is InChI=1S/C19H36O7Si/c1-17(2,3)27(9,10)26-12-11-19(23-8,16(20)22-7)15(21-6)14-13(12)24-18(4,5)25-14/h12-15H,11H2,1-10H3/t12-,13-,14-,15+,19-/m0/s1.
What are the key properties of methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).