methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C17H32O5Si — CID 11256445

IUPACmethyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C17H32O5Si/c1-10-11-12(22-23(8,9)16(2,3)4)13-14(15(18)19-7)21-17(5,6)20-13/h10,12-14H,1,11H2,2-9H3/t12-,13+,14+/m1/s1
InChIKeyBUNCEKWRFMBMLF-RDBSUJKOSA-N
MW344.52 g/mol
LogP3.65
Rot. Bonds6

About methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11256445) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11256445
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Namemethyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C17H32O5Si/c1-10-11-12(22-23(8,9)16(2,3)4)13-14(15(18)19-7)21-17(5,6)20-13/h10,12-14H,1,11H2,2-9H3/t12-,13+,14+/m1/s1
InChIKeyBUNCEKWRFMBMLF-RDBSUJKOSA-N
XLogP3.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11256445) is methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is BUNCEKWRFMBMLF-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-10-11-12(22-23(8,9)16(2,3)4)13-14(15(18)19-7)21-17(5,6)20-13/h10,12-14H,1,11H2,2-9H3/t12-,13+,14+/m1/s1.
What are the key properties of methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 344.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11256445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).