(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H38O2Si — CID 70187076

IUPAC(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C)C1)[C@H]1CCC2C(=O)CCC[C@]21C
InChIInChI=1S/C22H38O2Si/c1-16(14-17-11-13-21(2,15-17)24-25(4,5)6)18-9-10-19-20(23)8-7-12-22(18,19)3/h11,13,16-19H,7-10,12,14-15H2,1-6H3/t16-,17+,18-,19?,21-,22+/m1/s1
InChIKeyCUAZZJKGGUKTKT-LWNYPDONSA-N
MW362.63 g/mol
LogP5.98
Rot. Bonds5

About (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 70187076) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID70187076
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C)C1)[C@H]1CCC2C(=O)CCC[C@]21C
InChIInChI=1S/C22H38O2Si/c1-16(14-17-11-13-21(2,15-17)24-25(4,5)6)18-9-10-19-20(23)8-7-12-22(18,19)3/h11,13,16-19H,7-10,12,14-15H2,1-6H3/t16-,17+,18-,19?,21-,22+/m1/s1
InChIKeyCUAZZJKGGUKTKT-LWNYPDONSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-trimethylsilane
CID 70187226
[(1S,4S)-4-[(2R)-2-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 70187183
(3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one
CID 57037777
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(3S,5S)-5-[(2R)-2-[(1R,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70187085
(1R,4S)-4-[(2R)-2-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
CID 57020646
(5S)-5-[(2R)-2-[(1R)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187172
(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
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948

Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 70187076) is (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C)C1)[C@H]1CCC2C(=O)CCC[C@]21C.
What is the InChIKey of (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is CUAZZJKGGUKTKT-LWNYPDONSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-16(14-17-11-13-21(2,15-17)24-25(4,5)6)18-9-10-19-20(23)8-7-12-22(18,19)3/h11,13,16-19H,7-10,12,14-15H2,1-6H3/t16-,17+,18-,19?,21-,22+/m1/s1.
What are the key properties of (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 362.63 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aS)-7a-methyl-1-[(2R)-1-[(1S,4S)-4-methyl-4-trimethylsilyloxycyclopent-2-en-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 70187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).