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

C17H28O6Si — CID 11325756

IUPACmethyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C17H28O6Si/c1-16(2,3)24(7,8)23-11-9-10(15(19)20-6)12(18)14-13(11)21-17(4,5)22-14/h9,11,13-14H,1-8H3/t11-,13-,14+/m0/s1
InChIKeyLGWNHXFXLJRDAB-FPMFFAJLSA-N
MW356.49 g/mol
LogP2.58
Rot. Bonds3

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

methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 11325756) has the molecular formula C17H28O6Si and a molecular weight of 356.49 g/mol. Its IUPAC name is methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID11325756
Molecular FormulaC17H28O6Si
Molecular Weight356.49 g/mol
Exact Mass356.17
IUPAC Namemethyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C17H28O6Si/c1-16(2,3)24(7,8)23-11-9-10(15(19)20-6)12(18)14-13(11)21-17(4,5)22-14/h9,11,13-14H,1-8H3/t11-,13-,14+/m0/s1
InChIKeyLGWNHXFXLJRDAB-FPMFFAJLSA-N
XLogP2.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Related Compounds

Sydowether
CID 146682677
methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 10378226
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 134865759
[(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-9-oxo-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-6-yl] acetate
CID 139262765
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 146169282
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 11025779
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 10489418
methyl (3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10521276
(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10638882
methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11021427

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate (CID 11325756) is methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is LGWNHXFXLJRDAB-FPMFFAJLSA-N. The full InChI is InChI=1S/C17H28O6Si/c1-16(2,3)24(7,8)23-11-9-10(15(19)20-6)12(18)14-13(11)21-17(4,5)22-14/h9,11,13-14H,1-8H3/t11-,13-,14+/m0/s1.
What are the key properties of methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11325756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).