[(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate

C27H43FO7Si — CID 53386687

IUPAC[(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](F)C[C@]2(C)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H43FO7Si/c1-17-23(34-25(29)19-13-11-10-12-14-19)20(30-7)15-22(32-17)33-24-18(2)31-21(28)16-27(24,6)35-36(8,9)26(3,4)5/h10-14,17-18,20-24H,15-16H2,1-9H3/t17-,18+,20-,21-,22+,23-,24+,27+/m1/s1
InChIKeyDSDJPKJGUWBSLV-YQNXUPJKSA-N
MW526.72 g/mol
LogP5.63
Rot. Bonds7

About [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate

[(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 53386687) has the molecular formula C27H43FO7Si and a molecular weight of 526.72 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
PubChem CID53386687
Molecular FormulaC27H43FO7Si
Molecular Weight526.72 g/mol
Exact Mass526.28
IUPAC Name[(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](F)C[C@]2(C)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H43FO7Si/c1-17-23(34-25(29)19-13-11-10-12-14-19)20(30-7)15-22(32-17)33-24-18(2)31-21(28)16-27(24,6)35-36(8,9)26(3,4)5/h10-14,17-18,20-24H,15-16H2,1-9H3/t17-,18+,20-,21-,22+,23-,24+,27+/m1/s1
InChIKeyDSDJPKJGUWBSLV-YQNXUPJKSA-N
XLogP5.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate (CID 53386687) is [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate is CO[C@@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](F)C[C@]2(C)O[Si](C)(C)C(C)(C)C)O[C@H](C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is DSDJPKJGUWBSLV-YQNXUPJKSA-N. The full InChI is InChI=1S/C27H43FO7Si/c1-17-23(34-25(29)19-13-11-10-12-14-19)20(30-7)15-22(32-17)33-24-18(2)31-21(28)16-27(24,6)35-36(8,9)26(3,4)5/h10-14,17-18,20-24H,15-16H2,1-9H3/t17-,18+,20-,21-,22+,23-,24+,27+/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate?
[(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 526.72 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-6-[(2S,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,4-dimethyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 53386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).