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

C23H44O6Si2 — CID 46188003

IUPACmethyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H44O6Si2/c1-21(2,3)30(10,11)28-16-14-15(20(24)25-9)17-19(27-23(7,8)26-17)18(16)29-31(12,13)22(4,5)6/h14,16-19H,1-13H3/t16-,17+,18+,19+/m0/s1
InChIKeyZMIOEDCHHMXURB-WJFTUGDTSA-N
MW472.77 g/mol
LogP5.40
Rot. Bonds5

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

methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 46188003) has the molecular formula C23H44O6Si2 and a molecular weight of 472.77 g/mol. Its IUPAC name is methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID46188003
Molecular FormulaC23H44O6Si2
Molecular Weight472.77 g/mol
Exact Mass472.27
IUPAC Namemethyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H44O6Si2/c1-21(2,3)30(10,11)28-16-14-15(20(24)25-9)17-19(27-23(7,8)26-17)18(16)29-31(12,13)22(4,5)6/h14,16-19H,1-13H3/t16-,17+,18+,19+/m0/s1
InChIKeyZMIOEDCHHMXURB-WJFTUGDTSA-N
XLogP5.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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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 (3aS,7R,7aR)-7-(methoxymethoxy)spiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 12158790
methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate
CID 14414086
methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
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ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 134865759
methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
CID 134930678
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
[(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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 46188003) is methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is ZMIOEDCHHMXURB-WJFTUGDTSA-N. The full InChI is InChI=1S/C23H44O6Si2/c1-21(2,3)30(10,11)28-16-14-15(20(24)25-9)17-19(27-23(7,8)26-17)18(16)29-31(12,13)22(4,5)6/h14,16-19H,1-13H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 472.77 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 46188003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).