ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate

C20H36O3Si — CID 11382617

IUPACethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C20H36O3Si/c1-7-22-18(21)12-15-20-13-8-10-16(20)17(11-9-14-20)23-24(5,6)19(2,3)4/h12,15-17H,7-11,13-14H2,1-6H3/b15-12+/t16-,17+,20-/m0/s1
InChIKeyRAHPPAWZMYPXTO-LZGFNMTCSA-N
MW352.59 g/mol
LogP5.47
Rot. Bonds5

About ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate

ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate (PubChem CID 11382617) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate
PubChem CID11382617
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C20H36O3Si/c1-7-22-18(21)12-15-20-13-8-10-16(20)17(11-9-14-20)23-24(5,6)19(2,3)4/h12,15-17H,7-11,13-14H2,1-6H3/b15-12+/t16-,17+,20-/m0/s1
InChIKeyRAHPPAWZMYPXTO-LZGFNMTCSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.47
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 (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate with MolForge

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Related Compounds

3-[2-[(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohexyl]ethyl]-2H-furan-5-one
CID 76323216
ethyl (E,4S,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoate
CID 168232554
ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 168232564
ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2S)-3,3-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 168232567
ethyl (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoate
CID 168232570
ethyl (E,4R,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-fluorohex-2-enoate
CID 168232581
ethyl (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105616
ethyl 2-[(1R,3aS,7aR)-1-[(2S,3R)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105617
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
ethyl 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 174105654
(E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid
CID 174105740
(E)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid
CID 174105741

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate (CID 11382617) is ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2.
What is the InChIKey of ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate?
The InChIKey is RAHPPAWZMYPXTO-LZGFNMTCSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-7-22-18(21)12-15-20-13-8-10-16(20)17(11-9-14-20)23-24(5,6)19(2,3)4/h12,15-17H,7-11,13-14H2,1-6H3/b15-12+/t16-,17+,20-/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate has a molecular weight of 352.59 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]prop-2-enoate is sourced from PubChem (CID 11382617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).