3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid

C27H48O7Si — CID 67856588

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
SMILESCCC(C)(C)C(=O)OC[C@@H]1C[C@H]2C[C@@H](C)[C@@]1(CCC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C27H48O7Si/c1-10-26(6,7)24(31)32-17-19-14-21-13-18(2)27(19,33-21)12-11-20(28)15-22(16-23(29)30)34-35(8,9)25(3,4)5/h18-19,21-22H,10-17H2,1-9H3,(H,29,30)/t18-,19+,21-,22?,27-/m1/s1
InChIKeyGSCNJOWJDNXWEV-HLZMUTOASA-N
MW512.76 g/mol
LogP5.75
Rot. Bonds13

About 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid (PubChem CID 67856588) has the molecular formula C27H48O7Si and a molecular weight of 512.76 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
PubChem CID67856588
Molecular FormulaC27H48O7Si
Molecular Weight512.76 g/mol
Exact Mass512.32
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
SMILESCCC(C)(C)C(=O)OC[C@@H]1C[C@H]2C[C@@H](C)[C@@]1(CCC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C27H48O7Si/c1-10-26(6,7)24(31)32-17-19-14-21-13-18(2)27(19,33-21)12-11-20(28)15-22(16-23(29)30)34-35(8,9)25(3,4)5/h18-19,21-22H,10-17H2,1-9H3,(H,29,30)/t18-,19+,21-,22?,27-/m1/s1
InChIKeyGSCNJOWJDNXWEV-HLZMUTOASA-N
XLogP5.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid (CID 67856588) is 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid is CCC(C)(C)C(=O)OC[C@@H]1C[C@H]2C[C@@H](C)[C@@]1(CCC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
The InChIKey is GSCNJOWJDNXWEV-HLZMUTOASA-N. The full InChI is InChI=1S/C27H48O7Si/c1-10-26(6,7)24(31)32-17-19-14-21-13-18(2)27(19,33-21)12-11-20(28)15-22(16-23(29)30)34-35(8,9)25(3,4)5/h18-19,21-22H,10-17H2,1-9H3,(H,29,30)/t18-,19+,21-,22?,27-/m1/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid has a molecular weight of 512.76 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid is sourced from PubChem (CID 67856588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).