5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid

C13H26O5Si — CID 174234339

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CCOCCC1(O)C(=O)O
InChIInChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)18-10-6-8-17-9-7-13(10,16)11(14)15/h10,16H,6-9H2,1-5H3,(H,14,15)
InChIKeyIGCNNQIYOHANBN-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.00
Rot. Bonds3

About 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid

5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid (PubChem CID 174234339) has the molecular formula C13H26O5Si and a molecular weight of 290.43 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid
PubChem CID174234339
Molecular FormulaC13H26O5Si
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CCOCCC1(O)C(=O)O
InChIInChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)18-10-6-8-17-9-7-13(10,16)11(14)15/h10,16H,6-9H2,1-5H3,(H,14,15)
InChIKeyIGCNNQIYOHANBN-UHFFFAOYSA-N
XLogP2.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
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 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid (CID 174234339) is 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid is CC(C)(C)[Si](C)(C)OC1CCOCCC1(O)C(=O)O.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid?
The InChIKey is IGCNNQIYOHANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5Si/c1-12(2,3)19(4,5)18-10-6-8-17-9-7-13(10,16)11(14)15/h10,16H,6-9H2,1-5H3,(H,14,15).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid?
5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid has a molecular weight of 290.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid is sourced from PubChem (CID 174234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).