methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C14H26O6Si — CID 11209352

IUPACmethyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-14(12(17)18-4)7-8(15)9(16)10-11(14)19-10/h8-11,15-16H,7H2,1-6H3/t8-,9+,10-,11-,14-/m1/s1
InChIKeyPMHYUGQMPLJTEQ-AYDOGRCQSA-N
MW318.44 g/mol
LogP0.81
Rot. Bonds3

About methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate

methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 11209352) has the molecular formula C14H26O6Si and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID11209352
Molecular FormulaC14H26O6Si
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Namemethyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-14(12(17)18-4)7-8(15)9(16)10-11(14)19-10/h8-11,15-16H,7H2,1-6H3/t8-,9+,10-,11-,14-/m1/s1
InChIKeyPMHYUGQMPLJTEQ-AYDOGRCQSA-N
XLogP0.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
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,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 11209352) is methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@H](O)[C@H]2O[C@H]21.
What is the InChIKey of methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is PMHYUGQMPLJTEQ-AYDOGRCQSA-N. The full InChI is InChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-14(12(17)18-4)7-8(15)9(16)10-11(14)19-10/h8-11,15-16H,7H2,1-6H3/t8-,9+,10-,11-,14-/m1/s1.
What are the key properties of methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 11209352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).