(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid

C16H30O3Si — CID 67760471

IUPAC(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
SMILESCCCC[Si](C)(C)O[C@H]1CCC[C@@]12CCC[C@@H]2C(=O)O
InChIInChI=1S/C16H30O3Si/c1-4-5-12-20(2,3)19-14-9-7-11-16(14)10-6-8-13(16)15(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/t13-,14+,16-/m1/s1
InChIKeySFHGHMYCWHFHLG-IJEWVQPXSA-N
MW298.50 g/mol
LogP4.43
Rot. Bonds6

About (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid

(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid (PubChem CID 67760471) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
PubChem CID67760471
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
SMILESCCCC[Si](C)(C)O[C@H]1CCC[C@@]12CCC[C@@H]2C(=O)O
InChIInChI=1S/C16H30O3Si/c1-4-5-12-20(2,3)19-14-9-7-11-16(14)10-6-8-13(16)15(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/t13-,14+,16-/m1/s1
InChIKeySFHGHMYCWHFHLG-IJEWVQPXSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid?
The IUPAC name of (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid (CID 67760471) is (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid.
What is the SMILES notation for (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid?
The canonical SMILES for (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid is CCCC[Si](C)(C)O[C@H]1CCC[C@@]12CCC[C@@H]2C(=O)O.
What is the InChIKey of (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid?
The InChIKey is SFHGHMYCWHFHLG-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-4-5-12-20(2,3)19-14-9-7-11-16(14)10-6-8-13(16)15(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/t13-,14+,16-/m1/s1.
What are the key properties of (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid?
(4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid has a molecular weight of 298.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,9S)-4-[butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid is sourced from PubChem (CID 67760471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).