2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid

C18H32O4Si — CID 166448824

IUPAC2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
SMILESC[C@@H]1CCC2C(C)(C)C(C)(O[Si](C)(C)C)C(=O)C[C@]21CC(=O)O
InChIInChI=1S/C18H32O4Si/c1-12-8-9-13-16(2,3)17(4,22-23(5,6)7)14(19)10-18(12,13)11-15(20)21/h12-13H,8-11H2,1-7H3,(H,20,21)/t12-,13?,17?,18-/m1/s1
InChIKeyWZWOETJOVTXZNL-AEYXLDPTSA-N
MW340.54 g/mol
LogP4.10
Rot. Bonds4

About 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid

2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid (PubChem CID 166448824) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
PubChem CID166448824
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
SMILESC[C@@H]1CCC2C(C)(C)C(C)(O[Si](C)(C)C)C(=O)C[C@]21CC(=O)O
InChIInChI=1S/C18H32O4Si/c1-12-8-9-13-16(2,3)17(4,22-23(5,6)7)14(19)10-18(12,13)11-15(20)21/h12-13H,8-11H2,1-7H3,(H,20,21)/t12-,13?,17?,18-/m1/s1
InChIKeyWZWOETJOVTXZNL-AEYXLDPTSA-N
XLogP4.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The IUPAC name of 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid (CID 166448824) is 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid is C[C@@H]1CCC2C(C)(C)C(C)(O[Si](C)(C)C)C(=O)C[C@]21CC(=O)O.
What is the InChIKey of 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The InChIKey is WZWOETJOVTXZNL-AEYXLDPTSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-12-8-9-13-16(2,3)17(4,22-23(5,6)7)14(19)10-18(12,13)11-15(20)21/h12-13H,8-11H2,1-7H3,(H,20,21)/t12-,13?,17?,18-/m1/s1.
What are the key properties of 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid has a molecular weight of 340.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid is sourced from PubChem (CID 166448824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).