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

C22H34O7SSi — CID 11583639

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

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate (PubChem CID 11583639) has the molecular formula C22H34O7SSi and a molecular weight of 470.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
• PubChem CID: 11583639
• Molecular Formula: C22H34O7SSi
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1Sc1ccccc1
• InChI: InChI=1S/C22H34O7SSi/c1-14(23)27-19-18(25)17(13-26-31(6,7)22(3,4)5)29-21(20(19)28-15(2)24)30-16-11-9-8-10-12-16/h8-12,17-21,25H,13H2,1-7H3/t17-,18-,19+,20-,21+/m1/s1
• InChIKey: JJNVVCAOTFZFAH-ADAARDCZSA-N
• XLogP: 3.75
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate (CID 11583639) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1Sc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?

The InChIKey is JJNVVCAOTFZFAH-ADAARDCZSA-N. The full InChI is InChI=1S/C22H34O7SSi/c1-14(23)27-19-18(25)17(13-26-31(6,7)22(3,4)5)29-21(20(19)28-15(2)24)30-16-11-9-8-10-12-16/h8-12,17-21,25H,13H2,1-7H3/t17-,18-,19+,20-,21+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate?

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate has a molecular weight of 470.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 11583639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).