2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid

C24H38N2O6Si — CID 161423434

IUPAC2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CCC1(COC1)C2.O=C1CCC2(CC1)COC2
InChIInChI=1S/C16H26N2O4Si.C8H12O2/c1-23(2,3)7-6-21-11-18-13-4-5-16(9-22-10-16)8-12(13)14(17-18)15(19)20;9-7-1-3-8(4-2-7)5-10-6-8/h4-11H2,1-3H3,(H,19,20);1-6H2
InChIKeyVXAQGHOVTWRYFY-UHFFFAOYSA-N
MW478.66 g/mol
LogP3.55
Rot. Bonds6

About 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid

2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid (PubChem CID 161423434) has the molecular formula C24H38N2O6Si and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid.

Molecular Properties

Compound Name2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid
PubChem CID161423434
Molecular FormulaC24H38N2O6Si
Molecular Weight478.66 g/mol
Exact Mass478.25
IUPAC Name2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CCC1(COC1)C2.O=C1CCC2(CC1)COC2
InChIInChI=1S/C16H26N2O4Si.C8H12O2/c1-23(2,3)7-6-21-11-18-13-4-5-16(9-22-10-16)8-12(13)14(17-18)15(19)20;9-7-1-3-8(4-2-7)5-10-6-8/h4-11H2,1-3H3,(H,19,20);1-6H2
InChIKeyVXAQGHOVTWRYFY-UHFFFAOYSA-N
XLogP3.55
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid?
The IUPAC name of 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid (CID 161423434) is 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid.
What is the SMILES notation for 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid?
The canonical SMILES for 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2c1CCC1(COC1)C2.O=C1CCC2(CC1)COC2.
What is the InChIKey of 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid?
The InChIKey is VXAQGHOVTWRYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4Si.C8H12O2/c1-23(2,3)7-6-21-11-18-13-4-5-16(9-22-10-16)8-12(13)14(17-18)15(19)20;9-7-1-3-8(4-2-7)5-10-6-8/h4-11H2,1-3H3,(H,19,20);1-6H2.
What are the key properties of 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid?
2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid has a molecular weight of 478.66 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid is sourced from PubChem (CID 161423434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).