2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid

C16H30O5Si — CID 21335003

IUPAC2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
SMILESCC(=O)O[C@@H]1C[C@H](CC(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H30O5Si/c1-11(17)20-13-7-12(9-15(18)19)8-14(10-13)21-22(5,6)16(2,3)4/h12-14H,7-10H2,1-6H3,(H,18,19)/t12-,13+,14+/m0/s1
InChIKeyOAJNMAOQMYTKQR-BFHYXJOUSA-N
MW330.50 g/mol
LogP3.58
Rot. Bonds5

About 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid

2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid (PubChem CID 21335003) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
PubChem CID21335003
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
SMILESCC(=O)O[C@@H]1C[C@H](CC(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H30O5Si/c1-11(17)20-13-7-12(9-15(18)19)8-14(10-13)21-22(5,6)16(2,3)4/h12-14H,7-10H2,1-6H3,(H,18,19)/t12-,13+,14+/m0/s1
InChIKeyOAJNMAOQMYTKQR-BFHYXJOUSA-N
XLogP3.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid (CID 21335003) is 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid is CC(=O)O[C@@H]1C[C@H](CC(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid?
The InChIKey is OAJNMAOQMYTKQR-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-11(17)20-13-7-12(9-15(18)19)8-14(10-13)21-22(5,6)16(2,3)4/h12-14H,7-10H2,1-6H3,(H,18,19)/t12-,13+,14+/m0/s1.
What are the key properties of 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid?
2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid has a molecular weight of 330.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 21335003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).