7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

C27H50O9Si2 — CID 10531212

IUPAC7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=O
InChIInChI=1S/C27H50O9Si2/c1-16-31-22(30)27-18(28)17(34-37(12,13)24(5,6)7)19(35-38(14,15)25(8,9)10)26(11,36-27)32-20(27)21(29)33-23(2,3)4/h17,19-20H,16H2,1-15H3/t17-,19+,20+,26+,27-/m0/s1
InChIKeyRTDNYFVVEJZAJC-HGLQJSDESA-N
MW574.86 g/mol
LogP5.13
Rot. Bonds7

About 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate

7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (PubChem CID 10531212) has the molecular formula C27H50O9Si2 and a molecular weight of 574.86 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
PubChem CID10531212
Molecular FormulaC27H50O9Si2
Molecular Weight574.86 g/mol
Exact Mass574.30
IUPAC Name7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
SMILESCCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=O
InChIInChI=1S/C27H50O9Si2/c1-16-31-22(30)27-18(28)17(34-37(12,13)24(5,6)7)19(35-38(14,15)25(8,9)10)26(11,36-27)32-20(27)21(29)33-23(2,3)4/h17,19-20H,16H2,1-15H3/t17-,19+,20+,26+,27-/m0/s1
InChIKeyRTDNYFVVEJZAJC-HGLQJSDESA-N
XLogP5.13
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate with MolForge

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Related Compounds

1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
8-O-ethyl 9-O-methyl 1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 85207082
ethyl (1S,3S,4S,4'R,5R,5'R,6S,6'R)-4',5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5'-dimethyl-6'-propan-2-ylspiro[2-oxabicyclo[4.1.0]heptane-3,2'-oxane]-1-carboxylate
CID 134969622
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
Trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931201
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
8-O-ethyl 9-O-methyl (1R,2R,8R,9S)-1,4,4-trimethyl-7-oxo-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecane-8,9-dicarboxylate
CID 155932024

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate (CID 10531212) is 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is CCOC(=O)[C@@]12O[C@@](C)(O[C@@H]1C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=O.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
The InChIKey is RTDNYFVVEJZAJC-HGLQJSDESA-N. The full InChI is InChI=1S/C27H50O9Si2/c1-16-31-22(30)27-18(28)17(34-37(12,13)24(5,6)7)19(35-38(14,15)25(8,9)10)26(11,36-27)32-20(27)21(29)33-23(2,3)4/h17,19-20H,16H2,1-15H3/t17-,19+,20+,26+,27-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate?
7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate has a molecular weight of 574.86 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate is sourced from PubChem (CID 10531212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).