[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate

C30H42O11SSi — CID 59751298

IUPAC[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate
SMILESCOCC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC
InChIInChI=1S/C30H42O11SSi/c1-21(31)38-26-27(36-7)30(40-28(26)39-22(2)32,25(19-35-6)41-42(8,33)34)20-37-43(29(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-28H,19-20H2,1-8H3/t25?,26-,27+,28?,30+/m1/s1
InChIKeyJILGDOSNWISIQY-DKVOVKPESA-N
MW638.81 g/mol
LogP2.16
Rot. Bonds13

About [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate (PubChem CID 59751298) has the molecular formula C30H42O11SSi and a molecular weight of 638.81 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate
PubChem CID59751298
Molecular FormulaC30H42O11SSi
Molecular Weight638.81 g/mol
Exact Mass638.22
IUPAC Name[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate
SMILESCOCC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC
InChIInChI=1S/C30H42O11SSi/c1-21(31)38-26-27(36-7)30(40-28(26)39-22(2)32,25(19-35-6)41-42(8,33)34)20-37-43(29(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-28H,19-20H2,1-8H3/t25?,26-,27+,28?,30+/m1/s1
InChIKeyJILGDOSNWISIQY-DKVOVKPESA-N
XLogP2.16
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate (CID 59751298) is [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate is COCC(OS(C)(=O)=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?
The InChIKey is JILGDOSNWISIQY-DKVOVKPESA-N. The full InChI is InChI=1S/C30H42O11SSi/c1-21(31)38-26-27(36-7)30(40-28(26)39-22(2)32,25(19-35-6)41-42(8,33)34)20-37-43(29(3,4)5,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-28H,19-20H2,1-8H3/t25?,26-,27+,28?,30+/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate has a molecular weight of 638.81 g/mol, XLogP of 2.16, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(2-methoxy-1-methylsulfonyloxyethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 59751298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).