[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate

C30H36O6SSi — CID 101272642

IUPAC[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1Sc1ccccc1
InChIInChI=1S/C30H36O6SSi/c1-21(31)35-28-27(33)26(32)25(36-29(28)37-22-14-8-5-9-15-22)20-34-38(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,32-33H,20H2,1-4H3/t25-,26+,27+,28-,29+/m1/s1
InChIKeyPYQPRRLEKKYGKQ-LLQHYSMESA-N
MW552.77 g/mol
LogP3.73
Rot. Bonds8

About [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate (PubChem CID 101272642) has the molecular formula C30H36O6SSi and a molecular weight of 552.77 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate
PubChem CID101272642
Molecular FormulaC30H36O6SSi
Molecular Weight552.77 g/mol
Exact Mass552.20
IUPAC Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1Sc1ccccc1
InChIInChI=1S/C30H36O6SSi/c1-21(31)35-28-27(33)26(32)25(36-29(28)37-22-14-8-5-9-15-22)20-34-38(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,32-33H,20H2,1-4H3/t25-,26+,27+,28-,29+/m1/s1
InChIKeyPYQPRRLEKKYGKQ-LLQHYSMESA-N
XLogP3.73
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.77
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate (CID 101272642) is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is PYQPRRLEKKYGKQ-LLQHYSMESA-N. The full InChI is InChI=1S/C30H36O6SSi/c1-21(31)35-28-27(33)26(32)25(36-29(28)37-22-14-8-5-9-15-22)20-34-38(30(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-29,32-33H,20H2,1-4H3/t25-,26+,27+,28-,29+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 552.77 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 101272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).