[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate

C24H46O7Si2 — CID 11755802

About [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate

[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate (PubChem CID 11755802) has the molecular formula C24H46O7Si2 and a molecular weight of 502.80 g/mol. Its IUPAC name is [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
• PubChem CID: 11755802
• Molecular Formula: C24H46O7Si2
• Molecular Weight: 502.80 g/mol
• Exact Mass: 502.28
• IUPAC Name: [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
• SMILES: CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H46O7Si2/c1-17(25)29-19-13-14-20(30-18(2)26)22(16-28-33(11,12)24(6,7)8)31-21(19)15-27-32(9,10)23(3,4)5/h13-14,19-22H,15-16H2,1-12H3/t19-,20+,21+,22-
• InChIKey: ZAUIPDMZODPYRP-ZDNVTZCJSA-N
• XLogP: 5.22
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.80
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate?

The IUPAC name of [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate (CID 11755802) is [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate.

What is the SMILES notation for [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate?

The canonical SMILES for [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate?

The InChIKey is ZAUIPDMZODPYRP-ZDNVTZCJSA-N. The full InChI is InChI=1S/C24H46O7Si2/c1-17(25)29-19-13-14-20(30-18(2)26)22(16-28-33(11,12)24(6,7)8)31-21(19)15-27-32(9,10)23(3,4)5/h13-14,19-22H,15-16H2,1-12H3/t19-,20+,21+,22-.

What are the key properties of [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate?

[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate has a molecular weight of 502.80 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate is sourced from PubChem (CID 11755802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).