(1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one

C16H28O3Si — CID 14585779

IUPAC(1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C16H28O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h11,15H,5-10,12H2,1-4H3/t15-,16-/m0/s1
InChIKeyROKOVAGLCOZGRV-HOTGVXAUSA-N
MW296.48 g/mol
LogP3.77
Rot. Bonds6

About (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 14585779) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID14585779
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C
InChIInChI=1S/C16H28O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h11,15H,5-10,12H2,1-4H3/t15-,16-/m0/s1
InChIKeyROKOVAGLCOZGRV-HOTGVXAUSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11543713
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14945505
(1S,7aS)-7a-methyl-1-trimethylsilyloxy-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15699653
(1R,5R)-7-methylidene-5-(2-trimethylsilylethoxymethoxymethyl)bicyclo[3.2.1]oct-3-en-2-one
CID 24808689
(1S,3S,7aS)-3-hydroxy-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 145994548
(3S,3aS)-3a-methyl-3-(2-trimethylsilylethoxymethoxy)-2,3,4,5-tetrahydroindene-1,6-dione
CID 145994549
(1S,7aR)-1-((tert-butyldimethylsilyl)oxy)-7a-(3-methylbut-2-en-1-yl)-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 162786837
1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14585772
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 15409209
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
1-[1-[(5S)-5-(methoxymethoxy)cyclohexen-1-yl]cyclopentyl]pentan-1-one
CID 134231806

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 14585779) is (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one is C[C@]12CCC(=O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C.
What is the InChIKey of (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is ROKOVAGLCOZGRV-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-16-8-7-14(17)11-13(16)5-6-15(16)19-12-18-9-10-20(2,3)4/h11,15H,5-10,12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 296.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).