methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate

C22H44O6Si2 — CID 135020644

IUPACmethyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate
SMILESC=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OC
InChIInChI=1S/C22H44O6Si2/c1-13-14-26-18(16-27-29(9,10)21(2,3)4)20(17(23)15-19(24)25-8)28-30(11,12)22(5,6)7/h13,18,20H,1,14-16H2,2-12H3/t18-,20+/m1/s1
InChIKeyRUOGBOUUASGCJK-QUCCMNQESA-N
MW460.76 g/mol
LogP5.10
Rot. Bonds12

About methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate

methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate (PubChem CID 135020644) has the molecular formula C22H44O6Si2 and a molecular weight of 460.76 g/mol. Its IUPAC name is methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate.

Molecular Properties

Compound Namemethyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate
PubChem CID135020644
Molecular FormulaC22H44O6Si2
Molecular Weight460.76 g/mol
Exact Mass460.27
IUPAC Namemethyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate
SMILESC=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OC
InChIInChI=1S/C22H44O6Si2/c1-13-14-26-18(16-27-29(9,10)21(2,3)4)20(17(23)15-19(24)25-8)28-30(11,12)22(5,6)7/h13,18,20H,1,14-16H2,2-12H3/t18-,20+/m1/s1
InChIKeyRUOGBOUUASGCJK-QUCCMNQESA-N
XLogP5.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate?
The IUPAC name of methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate (CID 135020644) is methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate.
What is the SMILES notation for methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate?
The canonical SMILES for methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate is C=CCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CC(=O)OC.
What is the InChIKey of methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate?
The InChIKey is RUOGBOUUASGCJK-QUCCMNQESA-N. The full InChI is InChI=1S/C22H44O6Si2/c1-13-14-26-18(16-27-29(9,10)21(2,3)4)20(17(23)15-19(24)25-8)28-30(11,12)22(5,6)7/h13,18,20H,1,14-16H2,2-12H3/t18-,20+/m1/s1.
What are the key properties of methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate?
methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate has a molecular weight of 460.76 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxo-5-prop-2-enoxyhexanoate is sourced from PubChem (CID 135020644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).