(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C24H46O2Si — CID 156904489

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC[Si](CC)(CC)O[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)C
InChIInChI=1S/C24H46O2Si/c1-8-27(9-2,10-3)26-23(18(4)5)16-13-19(6)20-14-15-21-22(25)12-11-17-24(20,21)7/h18-21,23H,8-17H2,1-7H3/t19-,20-,21+,23-,24-/m1/s1
InChIKeyBXFYFCVJTCNISF-XSMZZKNVSA-N
MW394.72 g/mol
LogP7.23
Rot. Bonds10

About (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 156904489) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID156904489
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC[Si](CC)(CC)O[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)C
InChIInChI=1S/C24H46O2Si/c1-8-27(9-2,10-3)26-23(18(4)5)16-13-19(6)20-14-15-21-22(25)12-11-17-24(20,21)7/h18-21,23H,8-17H2,1-7H3/t19-,20-,21+,23-,24-/m1/s1
InChIKeyBXFYFCVJTCNISF-XSMZZKNVSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-[(1R,3aR,4S,7aR)-4-(tert-butyl-dimethylsilanyloxy)-7a-methyl-octahydro-inden-1-yl]-propan-1-al
CID 10853465
(1R,3aR,7aR)-1-[(2R)-5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 164705730
(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 10687463
(1R,3aR,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11174748
(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(1R,3aR,7aR)-7a-methyl-1-[(6S)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57295691
(1R,3aR,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70400120
(2S)-2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluoropropanal
CID 88317756
(2R)-2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluoropropanal
CID 88318090
(1R,3aR,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232549
(1R,3aR,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 168232560

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 156904489) is (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC[Si](CC)(CC)O[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)C.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is BXFYFCVJTCNISF-XSMZZKNVSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-8-27(9-2,10-3)26-23(18(4)5)16-13-19(6)20-14-15-21-22(25)12-11-17-24(20,21)7/h18-21,23H,8-17H2,1-7H3/t19-,20-,21+,23-,24-/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 394.72 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 156904489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).