methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

C14H26O4Si — CID 11594427

IUPACmethyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-10-8-11-13(17-11)9(10)7-12(15)16-4/h9-11,13H,7-8H2,1-6H3/t9-,10+,11-,13+/m0/s1
InChIKeyMYMVIYYHCZUDDN-SRRSOLGSSA-N
MW286.44 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 11594427) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID11594427
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-10-8-11-13(17-11)9(10)7-12(15)16-4/h9-11,13H,7-8H2,1-6H3/t9-,10+,11-,13+/m0/s1
InChIKeyMYMVIYYHCZUDDN-SRRSOLGSSA-N
XLogP2.73
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (CID 11594427) is methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is COC(=O)C[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is MYMVIYYHCZUDDN-SRRSOLGSSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-14(2,3)19(5,6)18-10-8-11-13(17-11)9(10)7-12(15)16-4/h9-11,13H,7-8H2,1-6H3/t9-,10+,11-,13+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 286.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 11594427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).