(3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one

C20H32O3Si — CID 11405341

IUPAC(3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2C=CC(=O)C2=C(C)C2(CCC2)[C@@]1(C)O
InChIInChI=1S/C20H32O3Si/c1-6-24(7-2,8-3)23-18-15-10-11-16(21)17(15)14(4)20(12-9-13-20)19(18,5)22/h10-11,15,18,22H,6-9,12-13H2,1-5H3/t15-,18-,19+/m1/s1
InChIKeyPQROJXNWSQFVGT-LZQZEXGQSA-N
MW348.56 g/mol
LogP4.38
Rot. Bonds5

About (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one

(3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one (PubChem CID 11405341) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one.

Molecular Properties

Compound Name(3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one
PubChem CID11405341
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2C=CC(=O)C2=C(C)C2(CCC2)[C@@]1(C)O
InChIInChI=1S/C20H32O3Si/c1-6-24(7-2,8-3)23-18-15-10-11-16(21)17(15)14(4)20(12-9-13-20)19(18,5)22/h10-11,15,18,22H,6-9,12-13H2,1-5H3/t15-,18-,19+/m1/s1
InChIKeyPQROJXNWSQFVGT-LZQZEXGQSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.38
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 (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one?
The IUPAC name of (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one (CID 11405341) is (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one.
What is the SMILES notation for (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one?
The canonical SMILES for (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one is CC[Si](CC)(CC)O[C@@H]1[C@@H]2C=CC(=O)C2=C(C)C2(CCC2)[C@@]1(C)O.
What is the InChIKey of (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one?
The InChIKey is PQROJXNWSQFVGT-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-6-24(7-2,8-3)23-18-15-10-11-16(21)17(15)14(4)20(12-9-13-20)19(18,5)22/h10-11,15,18,22H,6-9,12-13H2,1-5H3/t15-,18-,19+/m1/s1.
What are the key properties of (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one?
(3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one has a molecular weight of 348.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R)-5-hydroxy-5,7-dimethyl-4-triethylsilyloxyspiro[3a,4-dihydroindene-6,1'-cyclobutane]-1-one is sourced from PubChem (CID 11405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).