[tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate

C25H30F2O7Si — CID 22866806

IUPAC[tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)C(F)(F)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C25H30F2O7Si/c1-23(2,3)35(4,5)34-22(32)25(26,27)24(33,20(30)17-14-10-7-11-15-17)21(31)19(29)18(28)16-12-8-6-9-13-16/h6-15,19,21,29,31,33H,1-5H3/t19?,21-,24-/m1/s1
InChIKeyMQQQNIBUHBQWAY-JNKRKRSOSA-N
MW508.59 g/mol
LogP3.39
Rot. Bonds9

About [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate

[tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate (PubChem CID 22866806) has the molecular formula C25H30F2O7Si and a molecular weight of 508.59 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate
PubChem CID22866806
Molecular FormulaC25H30F2O7Si
Molecular Weight508.59 g/mol
Exact Mass508.17
IUPAC Name[tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)C(F)(F)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C25H30F2O7Si/c1-23(2,3)35(4,5)34-22(32)25(26,27)24(33,20(30)17-14-10-7-11-15-17)21(31)19(29)18(28)16-12-8-6-9-13-16/h6-15,19,21,29,31,33H,1-5H3/t19?,21-,24-/m1/s1
InChIKeyMQQQNIBUHBQWAY-JNKRKRSOSA-N
XLogP3.39
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.39
H-Bond Donors ≤ 53
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 [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate (CID 22866806) is [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate is CC(C)(C)[Si](C)(C)OC(=O)C(F)(F)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate?
The InChIKey is MQQQNIBUHBQWAY-JNKRKRSOSA-N. The full InChI is InChI=1S/C25H30F2O7Si/c1-23(2,3)35(4,5)34-22(32)25(26,27)24(33,20(30)17-14-10-7-11-15-17)21(31)19(29)18(28)16-12-8-6-9-13-16/h6-15,19,21,29,31,33H,1-5H3/t19?,21-,24-/m1/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate?
[tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate has a molecular weight of 508.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (3S,4R)-3-benzoyl-2,2-difluoro-3,4,5-trihydroxy-6-oxo-6-phenylhexanoate is sourced from PubChem (CID 22866806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).