methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate

C24H36O9Si — CID 20753310

IUPACmethyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36O9Si/c1-15(25)30-21-18(29-14-17-12-10-9-11-13-17)19(33-34(7,8)24(3,4)5)20(22(27)28-6)32-23(21)31-16(2)26/h9-13,18-21,23H,14H2,1-8H3/t18-,19-,20+,21+,23?/m0/s1
InChIKeyIPLUDQWLWVEBEY-JZKMLYSCSA-N
MW496.63 g/mol
LogP3.35
Rot. Bonds8

About methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 20753310) has the molecular formula C24H36O9Si and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID20753310
Molecular FormulaC24H36O9Si
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Namemethyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36O9Si/c1-15(25)30-21-18(29-14-17-12-10-9-11-13-17)19(33-34(7,8)24(3,4)5)20(22(27)28-6)32-23(21)31-16(2)26/h9-13,18-21,23H,14H2,1-8H3/t18-,19-,20+,21+,23?/m0/s1
InChIKeyIPLUDQWLWVEBEY-JZKMLYSCSA-N
XLogP3.35
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate (CID 20753310) is methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is IPLUDQWLWVEBEY-JZKMLYSCSA-N. The full InChI is InChI=1S/C24H36O9Si/c1-15(25)30-21-18(29-14-17-12-10-9-11-13-17)19(33-34(7,8)24(3,4)5)20(22(27)28-6)32-23(21)31-16(2)26/h9-13,18-21,23H,14H2,1-8H3/t18-,19-,20+,21+,23?/m0/s1.
What are the key properties of methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5R)-5,6-diacetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 20753310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).