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

C20H36O3Si — CID 99771685

IUPAC(1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C20H36O3Si/c1-15(2)13-16-17-7-8-19(20(17,3)10-9-18(16)21)23-14-22-11-12-24(4,5)6/h15,19H,7-14H2,1-6H3/t19-,20-/m0/s1
InChIKeyWVCZVIOOQFWPEK-PMACEKPBSA-N
MW352.59 g/mol
LogP5.19
Rot. Bonds8

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

(1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 99771685) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID99771685
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C20H36O3Si/c1-15(2)13-16-17-7-8-19(20(17,3)10-9-18(16)21)23-14-22-11-12-24(4,5)6/h15,19H,7-14H2,1-6H3/t19-,20-/m0/s1
InChIKeyWVCZVIOOQFWPEK-PMACEKPBSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.19
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-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
(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
(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
(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
(1S)-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 173725787
4-(methoxymethoxy)-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
CID 10780174
(1S,7AS)-7A-Methyl-1-{[2-(trimethylsilyl)ethoxy]methoxy}-1,2,3,6,7,7A-hexahydro-5H-inden-5-one
CID 14585779
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 25053616

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 99771685) is (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is WVCZVIOOQFWPEK-PMACEKPBSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-15(2)13-16-17-7-8-19(20(17,3)10-9-18(16)21)23-14-22-11-12-24(4,5)6/h15,19H,7-14H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 352.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 99771685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).