(3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one

C28H36FNO6Si — CID 58354376

About (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one

(3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one (PubChem CID 58354376) has the molecular formula C28H36FNO6Si and a molecular weight of 529.68 g/mol. Its IUPAC name is (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one
• PubChem CID: 58354376
• Molecular Formula: C28H36FNO6Si
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.23
• IUPAC Name: (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one
• SMILES: CC(C)(C)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1
• InChI: InChI=1S/C28H36FNO6Si/c1-27(2,3)37(5,6)35-18-23-15-24(30-36-23)26(33)28(4,25(32)16-31)34-17-19-7-9-20(10-8-19)21-11-13-22(29)14-12-21/h7-15,26,31,33H,16-18H2,1-6H3/t26-,28+/m0/s1
• InChIKey: GMSKNVKWEZIKJS-XTEPFMGCSA-N
• XLogP: 5.57
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one?

The IUPAC name of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one (CID 58354376) is (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one.

What is the SMILES notation for (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one?

The canonical SMILES for (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one is CC(C)(C)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1.

What is the InChIKey of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one?

The InChIKey is GMSKNVKWEZIKJS-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H36FNO6Si/c1-27(2,3)37(5,6)35-18-23-15-24(30-36-23)26(33)28(4,25(32)16-31)34-17-19-7-9-20(10-8-19)21-11-13-22(29)14-12-21/h7-15,26,31,33H,16-18H2,1-6H3/t26-,28+/m0/s1.

What are the key properties of (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one?

(3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one has a molecular weight of 529.68 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methylbutan-2-one is sourced from PubChem (CID 58354376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).