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

C14H26O6Si — CID 15720337

IUPACmethyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H]1O2
InChIInChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-8-7-14(12(17)18-4)11(19-14)10(16)9(8)15/h8-11,15-16H,7H2,1-6H3/t8-,9+,10+,11+,14-/m1/s1
InChIKeyMWTWMNBBOZEEEJ-ADADXYTCSA-N
MW318.44 g/mol
LogP0.81
Rot. Bonds3

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

methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 15720337) has the molecular formula C14H26O6Si and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID15720337
Molecular FormulaC14H26O6Si
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Namemethyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H]1O2
InChIInChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-8-7-14(12(17)18-4)11(19-14)10(16)9(8)15/h8-11,15-16H,7H2,1-6H3/t8-,9+,10+,11+,14-/m1/s1
InChIKeyMWTWMNBBOZEEEJ-ADADXYTCSA-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'}

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

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Related Compounds

methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 163038602
(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
(1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 166607344
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10780839
Ethyl 1,3,4,5-tetrahydroxy-2-methoxycyclohexane-1-carboxylate
CID 336088
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 15720341
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 15720346
Methyl 4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 21720347
tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 11108014
(1S, 3R, 4R, 5R)-1,4-di(tert-butyldimethylsilyloxy)-3-hydroxycyclohexan-1,5-carbolactone
CID 11188858

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate (CID 15720337) is methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H]1O2.
What is the InChIKey of methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is MWTWMNBBOZEEEJ-ADADXYTCSA-N. The full InChI is InChI=1S/C14H26O6Si/c1-13(2,3)21(5,6)20-8-7-14(12(17)18-4)11(19-14)10(16)9(8)15/h8-11,15-16H,7H2,1-6H3/t8-,9+,10+,11+,14-/m1/s1.
What are the key properties of methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate?
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-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,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 15720337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).