methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate

C21H40O6Si — CID 123491652

IUPACmethyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
SMILESCOC(=O)CCCC1CC2CC(C(OC)OC)C(O[SiH](C)C(C)(C)C)CC2O1
InChIInChI=1S/C21H40O6Si/c1-21(2,3)28(7)27-18-13-17-14(12-16(18)20(24-5)25-6)11-15(26-17)9-8-10-19(22)23-4/h14-18,20,28H,8-13H2,1-7H3
InChIKeyPLTDBOZOCOPDHV-UHFFFAOYSA-N
MW416.63 g/mol
LogP3.67
Rot. Bonds9

About methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate

methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate (PubChem CID 123491652) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
PubChem CID123491652
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Namemethyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
SMILESCOC(=O)CCCC1CC2CC(C(OC)OC)C(O[SiH](C)C(C)(C)C)CC2O1
InChIInChI=1S/C21H40O6Si/c1-21(2,3)28(7)27-18-13-17-14(12-16(18)20(24-5)25-6)11-15(26-17)9-8-10-19(22)23-4/h14-18,20,28H,8-13H2,1-7H3
InChIKeyPLTDBOZOCOPDHV-UHFFFAOYSA-N
XLogP3.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
The IUPAC name of 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) is methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
The canonical SMILES for methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate is COC(=O)CCCC1CC2CC(C(OC)OC)C(O[SiH](C)C(C)(C)C)CC2O1.
What is the InChIKey of methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
The InChIKey is PLTDBOZOCOPDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-21(2,3)28(7)27-18-13-17-14(12-16(18)20(24-5)25-6)11-15(26-17)9-8-10-19(22)23-4/h14-18,20,28H,8-13H2,1-7H3.
What are the key properties of methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate?
methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate has a molecular weight of 416.63 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[tert-butyl(methyl)silyl]oxy-5-(dimethoxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate is sourced from PubChem (CID 123491652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).