methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate

C19H36O6Si — CID 16756916

IUPACmethyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
SMILESCCO[C@H]1C[C@@H]2[C@H](O1)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=O)OC
InChIInChI=1S/C19H36O6Si/c1-9-23-15-11-12-13(18(20)22-6)10-14(17(21-5)16(12)24-15)25-26(7,8)19(2,3)4/h12-17H,9-11H2,1-8H3/t12-,13-,14+,15+,16-,17-/m0/s1
InChIKeyGMJPRYCFCGOCLU-HAEOWDPNSA-N
MW388.58 g/mol
LogP3.35
Rot. Bonds6

About methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate

methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate (PubChem CID 16756916) has the molecular formula C19H36O6Si and a molecular weight of 388.58 g/mol. Its IUPAC name is methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
PubChem CID16756916
Molecular FormulaC19H36O6Si
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Namemethyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
SMILESCCO[C@H]1C[C@@H]2[C@H](O1)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=O)OC
InChIInChI=1S/C19H36O6Si/c1-9-23-15-11-12-13(18(20)22-6)10-14(17(21-5)16(12)24-15)25-26(7,8)19(2,3)4/h12-17H,9-11H2,1-8H3/t12-,13-,14+,15+,16-,17-/m0/s1
InChIKeyGMJPRYCFCGOCLU-HAEOWDPNSA-N
XLogP3.35
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate with MolForge

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Related Compounds

(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one
CID 162416774
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 (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
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-3,4-dibutoxy-5,6-dimethyloxan-2-yl]oxy-5-methylcyclohexane-1-carboxylate
CID 89563660
[5-(2-Ethoxy-2-oxoethyl)-3-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl] 2-methylbutanoate
CID 89639028
Methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
CID 123491652
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633718
1-[(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-benzodioxol-4-yl]propan-1-one
CID 169294451
(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-carbaldehyde
CID 169294460
4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 173345029
(3aR,4R,5S,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589457

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The IUPAC name of methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate (CID 16756916) is methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate is CCO[C@H]1C[C@@H]2[C@H](O1)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=O)OC.
What is the InChIKey of methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
The InChIKey is GMJPRYCFCGOCLU-HAEOWDPNSA-N. The full InChI is InChI=1S/C19H36O6Si/c1-9-23-15-11-12-13(18(20)22-6)10-14(17(21-5)16(12)24-15)25-26(7,8)19(2,3)4/h12-17H,9-11H2,1-8H3/t12-,13-,14+,15+,16-,17-/m0/s1.
What are the key properties of methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate?
methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate has a molecular weight of 388.58 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS,4S,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-7-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate is sourced from PubChem (CID 16756916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).