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

C14H26O4Si — CID 171461759

IUPACmethyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-11-8-9(13(15)16-4)7-10-12(11)17-10/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12+/m1/s1
InChIKeyIIVNQZPGBSUIDL-KXNHARMFSA-N
MW286.44 g/mol
LogP2.73
Rot. Bonds3

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

methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 171461759) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID171461759
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-11-8-9(13(15)16-4)7-10-12(11)17-10/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12+/m1/s1
InChIKeyIIVNQZPGBSUIDL-KXNHARMFSA-N
XLogP2.73
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
CID 10893326
1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 10850650
(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
(1R,4R,5R)-4-tri(propan-2-yl)silyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 14720519
[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate
CID 134836940
Methyl 3,4-epoxy-4-trimethylsilylmethylcyclohexanecarboxylate
CID 101624321
2-(2-Ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 3477346
3-Ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20662815
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58835820
2-Trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59001142
2-trimethylsilylethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59001145
2-trimethylsilylethyl (1R,3S,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59001146

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 171461759) is methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)[C@@H]1C[C@@H]2O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IIVNQZPGBSUIDL-KXNHARMFSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-11-8-9(13(15)16-4)7-10-12(11)17-10/h9-12H,7-8H2,1-6H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 286.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 171461759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).