[(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate

C45H46O8SSi — CID 135009031

IUPAC[(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate
SMILESCCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C45H46O8SSi/c1-5-54-44-40(53-43(48)34-25-15-8-16-26-34)39(52-42(47)33-23-13-7-14-24-33)38(51-41(46)32-21-11-6-12-22-32)37(50-44)31-49-55(45(2,3)4,35-27-17-9-18-28-35)36-29-19-10-20-30-36/h6-30,37-40,44H,5,31H2,1-4H3/t37?,38-,39?,40?,44+/m1/s1
InChIKeyWOXDTLAEUVMQHD-FVUHSAGZSA-N
MW775.01 g/mol
LogP7.72
Rot. Bonds13

About [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate

[(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate (PubChem CID 135009031) has the molecular formula C45H46O8SSi and a molecular weight of 775.01 g/mol. Its IUPAC name is [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate
PubChem CID135009031
Molecular FormulaC45H46O8SSi
Molecular Weight775.01 g/mol
Exact Mass774.27
IUPAC Name[(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate
SMILESCCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C45H46O8SSi/c1-5-54-44-40(53-43(48)34-25-15-8-16-26-34)39(52-42(47)33-23-13-7-14-24-33)38(51-41(46)32-21-11-6-12-22-32)37(50-44)31-49-55(45(2,3)4,35-27-17-9-18-28-35)36-29-19-10-20-30-36/h6-30,37-40,44H,5,31H2,1-4H3/t37?,38-,39?,40?,44+/m1/s1
InChIKeyWOXDTLAEUVMQHD-FVUHSAGZSA-N
XLogP7.72
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 57.72
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 [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate (CID 135009031) is [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate is CCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
The InChIKey is WOXDTLAEUVMQHD-FVUHSAGZSA-N. The full InChI is InChI=1S/C45H46O8SSi/c1-5-54-44-40(53-43(48)34-25-15-8-16-26-34)39(52-42(47)33-23-13-7-14-24-33)38(51-41(46)32-21-11-6-12-22-32)37(50-44)31-49-55(45(2,3)4,35-27-17-9-18-28-35)36-29-19-10-20-30-36/h6-30,37-40,44H,5,31H2,1-4H3/t37?,38-,39?,40?,44+/m1/s1.
What are the key properties of [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate?
[(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate has a molecular weight of 775.01 g/mol, XLogP of 7.72, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 135009031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).