methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

C21H42O5Si2 — CID 10002818

IUPACmethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]12
InChIInChI=1S/C21H42O5Si2/c1-20(2,3)27(8,9)25-15-13-12-14(16-18(15)24-16)17(19(22)23-7)26-28(10,11)21(4,5)6/h14-18H,12-13H2,1-11H3/t14-,15+,16-,17-,18+/m1/s1
InChIKeyWDEMLEBNMHEFBT-ILOCAZANSA-N
MW430.73 g/mol
LogP5.12
Rot. Bonds6

About methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 10002818) has the molecular formula C21H42O5Si2 and a molecular weight of 430.73 g/mol. Its IUPAC name is methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID10002818
Molecular FormulaC21H42O5Si2
Molecular Weight430.73 g/mol
Exact Mass430.26
IUPAC Namemethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]12
InChIInChI=1S/C21H42O5Si2/c1-20(2,3)27(8,9)25-15-13-12-14(16-18(15)24-16)17(19(22)23-7)26-28(10,11)21(4,5)6/h14-18H,12-13H2,1-11H3/t14-,15+,16-,17-,18+/m1/s1
InChIKeyWDEMLEBNMHEFBT-ILOCAZANSA-N
XLogP5.12
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

(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
[(1S,2R,3R,4S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl] acetate
CID 101576191
Lclt517B
CID 139191839
Methyl 1,3,4,5-tetrakis[(trimethylsilyl)oxy]cyclohexanecarboxylate
CID 631359
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
1,4-Di(tert-butyldimethylsilyloxy)cyclohexan-1,5-carbolactone
CID 86660516
[10-[8-[Tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89080499
3-Triethoxysilylpropyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89593373
3-Triethoxysilylpropyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89593375
3-Triethoxysilylpropyl 5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89593376
3-Triethoxysilylpropyl 2-trimethylsilyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89593378

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 10002818) is methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is COC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]12.
What is the InChIKey of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is WDEMLEBNMHEFBT-ILOCAZANSA-N. The full InChI is InChI=1S/C21H42O5Si2/c1-20(2,3)27(8,9)25-15-13-12-14(16-18(15)24-16)17(19(22)23-7)26-28(10,11)21(4,5)6/h14-18H,12-13H2,1-11H3/t14-,15+,16-,17-,18+/m1/s1.
What are the key properties of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 430.73 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 10002818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).