methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate

C14H24O6Si — CID 10615353

IUPACmethyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O2
InChIInChI=1S/C14H24O6Si/c1-13(2,3)21(5,6)20-10-8(15)7-14(12(17)18-4)11(19-14)9(10)16/h8,10-11,15H,7H2,1-6H3/t8-,10+,11+,14-/m1/s1
InChIKeyAJJFFRIFLIIQGY-RTOGKPCTSA-N
MW316.43 g/mol
LogP1.02
Rot. Bonds3

About methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate

methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 10615353) has the molecular formula C14H24O6Si and a molecular weight of 316.43 g/mol. Its IUPAC name is methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID10615353
Molecular FormulaC14H24O6Si
Molecular Weight316.43 g/mol
Exact Mass316.13
IUPAC Namemethyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O2
InChIInChI=1S/C14H24O6Si/c1-13(2,3)21(5,6)20-10-8(15)7-14(12(17)18-4)11(19-14)9(10)16/h8,10-11,15H,7H2,1-6H3/t8-,10+,11+,14-/m1/s1
InChIKeyAJJFFRIFLIIQGY-RTOGKPCTSA-N
XLogP1.02
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate (CID 10615353) is methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O2.
What is the InChIKey of methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is AJJFFRIFLIIQGY-RTOGKPCTSA-N. The full InChI is InChI=1S/C14H24O6Si/c1-13(2,3)21(5,6)20-10-8(15)7-14(12(17)18-4)11(19-14)9(10)16/h8,10-11,15H,7H2,1-6H3/t8-,10+,11+,14-/m1/s1.
What are the key properties of methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 10615353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).