methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate

C28H48O11Si2 — CID 100978953

About methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate

methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate (PubChem CID 100978953) has the molecular formula C28H48O11Si2 and a molecular weight of 616.85 g/mol. Its IUPAC name is methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
• PubChem CID: 100978953
• Molecular Formula: C28H48O11Si2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.27
• IUPAC Name: methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
• SMILES: C=CCC1(C(=O)OC)O[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]23COC(=O)[C@@]12OCO3
• InChI: InChI=1S/C28H48O11Si2/c1-14-15-26(22(30)32-9)28-23(31)33-16-27(28,34-17-35-28)20(39-41(12,13)25(6,7)8)19(21(37-26)36-18(2)29)38-40(10,11)24(3,4)5/h14,19-21H,1,15-17H2,2-13H3/t19-,20+,21-,26?,27-,28+/m0/s1
• InChIKey: PEDQSSUFEQWYNZ-CHBKTZOYSA-N
• XLogP: 4.21
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?

The IUPAC name of methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate (CID 100978953) is methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate.

What is the SMILES notation for methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?

The canonical SMILES for methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate is C=CCC1(C(=O)OC)O[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]23COC(=O)[C@@]12OCO3.

What is the InChIKey of methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?

The InChIKey is PEDQSSUFEQWYNZ-CHBKTZOYSA-N. The full InChI is InChI=1S/C28H48O11Si2/c1-14-15-26(22(30)32-9)28-23(31)33-16-27(28,34-17-35-28)20(39-41(12,13)25(6,7)8)19(21(37-26)36-18(2)29)38-40(10,11)24(3,4)5/h14,19-21H,1,15-17H2,2-13H3/t19-,20+,21-,26?,27-,28+/m0/s1.

What are the key properties of methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?

methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate has a molecular weight of 616.85 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate is sourced from PubChem (CID 100978953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).