methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate

C15H28O4Si — CID 71196139

IUPACmethyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2[C@H]1[C@@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-15(2,3)20(5,6)19-11-8-10(16)13-9(14(11)13)7-12(17)18-4/h9-11,13-14,16H,7-8H2,1-6H3/t9-,10-,11+,13+,14-/m0/s1
InChIKeyDOMKIIWOMXBHAN-BJUWDHJGSA-N
MW300.47 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate

methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate (PubChem CID 71196139) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate
PubChem CID71196139
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Namemethyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2[C@H]1[C@@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O4Si/c1-15(2,3)20(5,6)19-11-8-10(16)13-9(14(11)13)7-12(17)18-4/h9-11,13-14,16H,7-8H2,1-6H3/t9-,10-,11+,13+,14-/m0/s1
InChIKeyDOMKIIWOMXBHAN-BJUWDHJGSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate (CID 71196139) is methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate is COC(=O)C[C@@H]1[C@@H]2[C@H]1[C@@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate?
The InChIKey is DOMKIIWOMXBHAN-BJUWDHJGSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-15(2,3)20(5,6)19-11-8-10(16)13-9(14(11)13)7-12(17)18-4/h9-11,13-14,16H,7-8H2,1-6H3/t9-,10-,11+,13+,14-/m0/s1.
What are the key properties of methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate?
methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate has a molecular weight of 300.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-bicyclo[3.1.0]hexanyl]acetate is sourced from PubChem (CID 71196139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).