2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid

C16H26O3Si — CID 68617262

IUPAC2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@@H]2C(=CC(=O)O)C[C@@H]2C1
InChIInChI=1S/C16H26O3Si/c1-16(2,3)20(4,5)19-10-11-6-12-8-13(9-15(17)18)14(12)7-11/h7,9,12,14H,6,8,10H2,1-5H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyCOQNUDFYLYJNOE-JSGCOSHPSA-N
MW294.47 g/mol
LogP3.99
Rot. Bonds4

About 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid

2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid (PubChem CID 68617262) has the molecular formula C16H26O3Si and a molecular weight of 294.47 g/mol. Its IUPAC name is 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
PubChem CID68617262
Molecular FormulaC16H26O3Si
Molecular Weight294.47 g/mol
Exact Mass294.17
IUPAC Name2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@@H]2C(=CC(=O)O)C[C@@H]2C1
InChIInChI=1S/C16H26O3Si/c1-16(2,3)20(4,5)19-10-11-6-12-8-13(9-15(17)18)14(12)7-11/h7,9,12,14H,6,8,10H2,1-5H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyCOQNUDFYLYJNOE-JSGCOSHPSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The IUPAC name of 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid (CID 68617262) is 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid.
What is the SMILES notation for 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The canonical SMILES for 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid is CC(C)(C)[Si](C)(C)OCC1=C[C@@H]2C(=CC(=O)O)C[C@@H]2C1.
What is the InChIKey of 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The InChIKey is COQNUDFYLYJNOE-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H26O3Si/c1-16(2,3)20(4,5)19-10-11-6-12-8-13(9-15(17)18)14(12)7-11/h7,9,12,14H,6,8,10H2,1-5H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid has a molecular weight of 294.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid is sourced from PubChem (CID 68617262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).