(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C26H50O2Si — CID 71084663

IUPAC(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(CCC[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C26H50O2Si/c1-9-26(10-2,19-24(4,5)29(7,8)28)18-11-13-20(3)21-15-16-22-23(27)14-12-17-25(21,22)6/h20-22,28H,9-19H2,1-8H3/t20-,21+,22-,25+/m0/s1
InChIKeyGXQNEZFTMXUYJV-XOEOCAAJSA-N
MW422.77 g/mol
LogP7.75
Rot. Bonds10

About (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 71084663) has the molecular formula C26H50O2Si and a molecular weight of 422.77 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID71084663
Molecular FormulaC26H50O2Si
Molecular Weight422.77 g/mol
Exact Mass422.36
IUPAC Name(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(CCC[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C26H50O2Si/c1-9-26(10-2,19-24(4,5)29(7,8)28)18-11-13-20(3)21-15-16-22-23(27)14-12-17-25(21,22)6/h20-22,28H,9-19H2,1-8H3/t20-,21+,22-,25+/m0/s1
InChIKeyGXQNEZFTMXUYJV-XOEOCAAJSA-N
XLogP7.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
(1R,3aR,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174105723
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58420729
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate
CID 71110185
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 71084663) is (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(CC)(CCC[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)CC(C)(C)[Si](C)(C)O.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is GXQNEZFTMXUYJV-XOEOCAAJSA-N. The full InChI is InChI=1S/C26H50O2Si/c1-9-26(10-2,19-24(4,5)29(7,8)28)18-11-13-20(3)21-15-16-22-23(27)14-12-17-25(21,22)6/h20-22,28H,9-19H2,1-8H3/t20-,21+,22-,25+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 422.77 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 71084663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).