dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate

C26H48O7Si2 — CID 11731126

IUPACdimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1CC2=C(C[C@H]1C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O7Si2/c1-25(2,3)34(9,10)31-15-21-17-13-19(23(27)29-7)20(24(28)30-8)14-18(17)22(33-21)16-32-35(11,12)26(4,5)6/h19-22H,13-16H2,1-12H3/t19-,20+,21-,22+
InChIKeyLZQQAAIJHBONPN-COPRSSIGSA-N
MW528.84 g/mol
LogP5.47
Rot. Bonds8

About dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate

dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate (PubChem CID 11731126) has the molecular formula C26H48O7Si2 and a molecular weight of 528.84 g/mol. Its IUPAC name is dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate
PubChem CID11731126
Molecular FormulaC26H48O7Si2
Molecular Weight528.84 g/mol
Exact Mass528.29
IUPAC Namedimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1CC2=C(C[C@H]1C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O7Si2/c1-25(2,3)34(9,10)31-15-21-17-13-19(23(27)29-7)20(24(28)30-8)14-18(17)22(33-21)16-32-35(11,12)26(4,5)6/h19-22H,13-16H2,1-12H3/t19-,20+,21-,22+
InChIKeyLZQQAAIJHBONPN-COPRSSIGSA-N
XLogP5.47
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate (CID 11731126) is dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate is COC(=O)[C@H]1CC2=C(C[C@H]1C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate?
The InChIKey is LZQQAAIJHBONPN-COPRSSIGSA-N. The full InChI is InChI=1S/C26H48O7Si2/c1-25(2,3)34(9,10)31-15-21-17-13-19(23(27)29-7)20(24(28)30-8)14-18(17)22(33-21)16-32-35(11,12)26(4,5)6/h19-22H,13-16H2,1-12H3/t19-,20+,21-,22+.
What are the key properties of dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate?
dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate has a molecular weight of 528.84 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3S,5R,6S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-5,6-dicarboxylate is sourced from PubChem (CID 11731126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).