(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one

C26H50O3Si3 — CID 162404896

IUPAC(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one
SMILESCC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)CC(=O)C([Si](C)(C)C)=C2C[C@H]1C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C26H50O3Si3/c1-19-16-26(18-28-32(13,14)24(2,3)4)17-22(27)23(30(7,8)9)21(26)15-20(19)25(5,6)29-31(10,11)12/h16,20H,15,17-18H2,1-14H3/t20-,26-/m1/s1
InChIKeyVVGVSOCJQPQBHF-FQRUVTKNSA-N
MW494.94 g/mol
LogP7.74
Rot. Bonds7

About (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one

(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one (PubChem CID 162404896) has the molecular formula C26H50O3Si3 and a molecular weight of 494.94 g/mol. Its IUPAC name is (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one.

Molecular Properties

Compound Name(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one
PubChem CID162404896
Molecular FormulaC26H50O3Si3
Molecular Weight494.94 g/mol
Exact Mass494.31
IUPAC Name(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one
SMILESCC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)CC(=O)C([Si](C)(C)C)=C2C[C@H]1C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C26H50O3Si3/c1-19-16-26(18-28-32(13,14)24(2,3)4)17-22(27)23(30(7,8)9)21(26)15-20(19)25(5,6)29-31(10,11)12/h16,20H,15,17-18H2,1-14H3/t20-,26-/m1/s1
InChIKeyVVGVSOCJQPQBHF-FQRUVTKNSA-N
XLogP7.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylbicyclo[3.2.0]hept-3-en-2-one
CID 134832299
(6R)-7-[(E,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 134844249
7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 134844553
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
CID 134945476
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,5,6,7-hexahydroinden-1-one
CID 135062140
(3aR,7aS)-7a-(3-((tert-butyldimethylsilyl)oxy)propyl)-3,3-dimethyl-3,3a,4,6,7,7a-hexahydro-5H-inden-5-one
CID 162786767

Frequently Asked Questions

What is the IUPAC name of (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one?
The IUPAC name of (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one (CID 162404896) is (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one.
What is the SMILES notation for (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one?
The canonical SMILES for (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one is CC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)CC(=O)C([Si](C)(C)C)=C2C[C@H]1C(C)(C)O[Si](C)(C)C.
What is the InChIKey of (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one?
The InChIKey is VVGVSOCJQPQBHF-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H50O3Si3/c1-19-16-26(18-28-32(13,14)24(2,3)4)17-22(27)23(30(7,8)9)21(26)15-20(19)25(5,6)29-31(10,11)12/h16,20H,15,17-18H2,1-14H3/t20-,26-/m1/s1.
What are the key properties of (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one?
(5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one has a molecular weight of 494.94 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-3-trimethylsilyl-5-(2-trimethylsilyloxypropan-2-yl)-4,5-dihydro-1H-inden-2-one is sourced from PubChem (CID 162404896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).