[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate

C37H42O9SSi — CID 101027534

IUPAC[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@H](CS(=O)(=O)c1ccccc1)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C37H42O9SSi/c1-28(38)42-25-15-16-31(27-47(40,41)32-17-9-6-10-18-32)46-36-35(44-29(2)39)24-23-30(45-36)26-43-48(37(3,4)5,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-14,17-24,30-31,35-36H,25-27H2,1-5H3/t30-,31+,35+,36-/m0/s1
InChIKeyNZNZDKPQUPRSQH-HVMLIZDRSA-N
MW690.89 g/mol
LogP4.20
Rot. Bonds12

About [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate

[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate (PubChem CID 101027534) has the molecular formula C37H42O9SSi and a molecular weight of 690.89 g/mol. Its IUPAC name is [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate.

Molecular Properties

Compound Name[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate
PubChem CID101027534
Molecular FormulaC37H42O9SSi
Molecular Weight690.89 g/mol
Exact Mass690.23
IUPAC Name[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate
SMILESCC(=O)OCC#C[C@H](CS(=O)(=O)c1ccccc1)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C37H42O9SSi/c1-28(38)42-25-15-16-31(27-47(40,41)32-17-9-6-10-18-32)46-36-35(44-29(2)39)24-23-30(45-36)26-43-48(37(3,4)5,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-14,17-24,30-31,35-36H,25-27H2,1-5H3/t30-,31+,35+,36-/m0/s1
InChIKeyNZNZDKPQUPRSQH-HVMLIZDRSA-N
XLogP4.20
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate?
The IUPAC name of [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate (CID 101027534) is [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate.
What is the SMILES notation for [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate?
The canonical SMILES for [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate is CC(=O)OCC#C[C@H](CS(=O)(=O)c1ccccc1)O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate?
The InChIKey is NZNZDKPQUPRSQH-HVMLIZDRSA-N. The full InChI is InChI=1S/C37H42O9SSi/c1-28(38)42-25-15-16-31(27-47(40,41)32-17-9-6-10-18-32)46-36-35(44-29(2)39)24-23-30(45-36)26-43-48(37(3,4)5,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-14,17-24,30-31,35-36H,25-27H2,1-5H3/t30-,31+,35+,36-/m0/s1.
What are the key properties of [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate?
[(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate has a molecular weight of 690.89 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[(2S,3R,6S)-3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-5-(benzenesulfonyl)pent-2-ynyl] acetate is sourced from PubChem (CID 101027534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).