[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate

C28H52O8Si — CID 11060635

About [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11060635) has the molecular formula C28H52O8Si and a molecular weight of 544.80 g/mol. Its IUPAC name is [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11060635
• Molecular Formula: C28H52O8Si
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.34
• IUPAC Name: [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCC(C[C@@H]1C[C@H](OC)C[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](COC(=O)C(C)(C)C)O2)O1)OC(C)=O
• InChI: InChI=1S/C28H52O8Si/c1-12-20(33-19(2)29)13-21-14-22(31-9)16-28(34-21)17-23(36-37(10,11)27(6,7)8)15-24(35-28)18-32-25(30)26(3,4)5/h20-24H,12-18H2,1-11H3/t20?,21-,22+,23-,24-,28-/m1/s1
• InChIKey: YBWQZEJMROEZKJ-DYWGMJTJSA-N
• XLogP: 5.77
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.80
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
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,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate (CID 11060635) is [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate is CCC(C[C@@H]1C[C@H](OC)C[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](COC(=O)C(C)(C)C)O2)O1)OC(C)=O.

What is the InChIKey of [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is YBWQZEJMROEZKJ-DYWGMJTJSA-N. The full InChI is InChI=1S/C28H52O8Si/c1-12-20(33-19(2)29)13-21-14-22(31-9)16-28(34-21)17-23(36-37(10,11)27(6,7)8)15-24(35-28)18-32-25(30)26(3,4)5/h20-24H,12-18H2,1-11H3/t20?,21-,22+,23-,24-,28-/m1/s1.

What are the key properties of [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 544.80 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11060635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).