2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid

C15H28O4Si — CID 151302874

IUPAC2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CC(=O)O)C[C@@H]2O[C@@]21C
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(5,6)19-12-8-10(9-13(16)17)7-11-15(12,4)18-11/h10-12H,7-9H2,1-6H3,(H,16,17)/t10-,11-,12+,15-/m0/s1
InChIKeyOCUCQHOYWCVSPS-OHTBPHCPSA-N
MW300.47 g/mol
LogP3.42
Rot. Bonds4

About 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid

2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid (PubChem CID 151302874) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid
PubChem CID151302874
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CC(=O)O)C[C@@H]2O[C@@]21C
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(5,6)19-12-8-10(9-13(16)17)7-11-15(12,4)18-11/h10-12H,7-9H2,1-6H3,(H,16,17)/t10-,11-,12+,15-/m0/s1
InChIKeyOCUCQHOYWCVSPS-OHTBPHCPSA-N
XLogP3.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 10850650
Methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate
CID 54197190
(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
CID 71010837
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 142751990
methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461759
methyl (1R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461761
methyl (1S,3S,5S,6R)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 173635648
(1S,3S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 173807238
(6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 173808270
(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one
CID 10924515
tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 11090047
(1R,2S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxyspiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-2'-one
CID 12136306

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid (CID 151302874) is 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CC(=O)O)C[C@@H]2O[C@@]21C.
What is the InChIKey of 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid?
The InChIKey is OCUCQHOYWCVSPS-OHTBPHCPSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-14(2,3)20(5,6)19-12-8-10(9-13(16)17)7-11-15(12,4)18-11/h10-12H,7-9H2,1-6H3,(H,16,17)/t10-,11-,12+,15-/m0/s1.
What are the key properties of 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid?
2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid has a molecular weight of 300.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid is sourced from PubChem (CID 151302874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).