ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate

C28H50F2O3Si — CID 174105653

IUPACethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]12
InChIInChI=1S/C28H50F2O3Si/c1-9-32-25(31)18-22-14-13-17-27(8)23(15-16-24(22)27)21(5)19-28(29,30)20-26(6,7)33-34(10-2,11-3)12-4/h18,21,23-24H,9-17,19-20H2,1-8H3/b22-18+/t21-,23-,24+,27-/m1/s1
InChIKeyILSIIGOGBPEQEQ-GPOYEGKESA-N
MW500.79 g/mol
LogP8.54
Rot. Bonds12

About ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate

ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate (PubChem CID 174105653) has the molecular formula C28H50F2O3Si and a molecular weight of 500.79 g/mol. Its IUPAC name is ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
PubChem CID174105653
Molecular FormulaC28H50F2O3Si
Molecular Weight500.79 g/mol
Exact Mass500.35
IUPAC Nameethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]12
InChIInChI=1S/C28H50F2O3Si/c1-9-32-25(31)18-22-14-13-17-27(8)23(15-16-24(22)27)21(5)19-28(29,30)20-26(6,7)33-34(10-2,11-3)12-4/h18,21,23-24H,9-17,19-20H2,1-8H3/b22-18+/t21-,23-,24+,27-/m1/s1
InChIKeyILSIIGOGBPEQEQ-GPOYEGKESA-N
XLogP8.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate with MolForge

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Related Compounds

ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105777
trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-amine
CID 158213062
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
CID 70645172
trans-(1R,3R)-5-[(1E)-1-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]pentan-2-ylidene]cyclohexane-1,3-diol
CID 10072269
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
[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472765
(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
CID 70184862
[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane
CID 11442946
[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one
CID 91121890
[(1S,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 89352053

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate (CID 174105653) is ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate is CCOC(=O)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC(F)(F)CC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]12.
What is the InChIKey of ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
The InChIKey is ILSIIGOGBPEQEQ-GPOYEGKESA-N. The full InChI is InChI=1S/C28H50F2O3Si/c1-9-32-25(31)18-22-14-13-17-27(8)23(15-16-24(22)27)21(5)19-28(29,30)20-26(6,7)33-34(10-2,11-3)12-4/h18,21,23-24H,9-17,19-20H2,1-8H3/b22-18+/t21-,23-,24+,27-/m1/s1.
What are the key properties of ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?
ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate has a molecular weight of 500.79 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate is sourced from PubChem (CID 174105653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).