(1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one

C17H30O3Si — CID 99772975

IUPAC(1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C17H30O3Si/c1-13-14-6-7-16(17(14,2)9-8-15(13)18)20-12-19-10-11-21(3,4)5/h16H,6-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyQLTVJMAQXAVTNR-IRXDYDNUSA-N
MW310.51 g/mol
LogP4.16
Rot. Bonds6

About (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 99772975) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID99772975
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name(1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C17H30O3Si/c1-13-14-6-7-16(17(14,2)9-8-15(13)18)20-12-19-10-11-21(3,4)5/h16H,6-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyQLTVJMAQXAVTNR-IRXDYDNUSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.16
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-(tert-butoxy)-4-{3-[(tert-butyldimethylsilyl)oxy]propyl}-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one
CID 14865508
(3S,3aS)-3a-methyl-3-(2-trimethylsilylethoxymethoxy)-2,3,4,5-tetrahydroindene-1,6-dione
CID 145994549
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
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 58379391
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-(3-oxobutyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 68256664
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 140671893
(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 173725555
(7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 173725782

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 99772975) is (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one is CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is QLTVJMAQXAVTNR-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-13-14-6-7-16(17(14,2)9-8-15(13)18)20-12-19-10-11-21(3,4)5/h16H,6-12H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 310.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4,7a-dimethyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 99772975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).