[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate

C37H48O8Si — CID 11977357

IUPAC[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
SMILESCO[C@@H]1O[C@@H](C(=O)OC/C=C(\COCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H48O8Si/c1-37(2,3)46(5,6)45-31(27-40-24-28-16-10-7-11-17-28)22-23-41-35(38)33-32(42-25-29-18-12-8-13-19-29)34(36(39-4)44-33)43-26-30-20-14-9-15-21-30/h7-22,32-34,36H,23-27H2,1-6H3/b31-22+/t32-,33+,34+,36+/m0/s1
InChIKeyFMDHHWQIOPHDEX-FNCXJCSQSA-N
MW648.87 g/mol
LogP7.19
Rot. Bonds16

About [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate

[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate (PubChem CID 11977357) has the molecular formula C37H48O8Si and a molecular weight of 648.87 g/mol. Its IUPAC name is [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate.

Molecular Properties

Compound Name[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
PubChem CID11977357
Molecular FormulaC37H48O8Si
Molecular Weight648.87 g/mol
Exact Mass648.31
IUPAC Name[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
SMILESCO[C@@H]1O[C@@H](C(=O)OC/C=C(\COCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H48O8Si/c1-37(2,3)46(5,6)45-31(27-40-24-28-16-10-7-11-17-28)22-23-41-35(38)33-32(42-25-29-18-12-8-13-19-29)34(36(39-4)44-33)43-26-30-20-14-9-15-21-30/h7-22,32-34,36H,23-27H2,1-6H3/b31-22+/t32-,33+,34+,36+/m0/s1
InChIKeyFMDHHWQIOPHDEX-FNCXJCSQSA-N
XLogP7.19
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
The IUPAC name of [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate (CID 11977357) is [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate.
What is the SMILES notation for [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
The canonical SMILES for [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate is CO[C@@H]1O[C@@H](C(=O)OC/C=C(\COCc2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
The InChIKey is FMDHHWQIOPHDEX-FNCXJCSQSA-N. The full InChI is InChI=1S/C37H48O8Si/c1-37(2,3)46(5,6)45-31(27-40-24-28-16-10-7-11-17-28)22-23-41-35(38)33-32(42-25-29-18-12-8-13-19-29)34(36(39-4)44-33)43-26-30-20-14-9-15-21-30/h7-22,32-34,36H,23-27H2,1-6H3/b31-22+/t32-,33+,34+,36+/m0/s1.
What are the key properties of [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate has a molecular weight of 648.87 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate is sourced from PubChem (CID 11977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).