[(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane

C41H71FO2Si2 — CID 140514880

IUPAC[(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(CC)(CC)O[Si](CC)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C41H71FO2Si2/c1-14-41(15-2,44-46(16-3,17-4)18-5)28-19-21-31(6)36-25-26-37-33(22-20-27-40(36,37)11)23-24-34-29-35(30-38(42)32(34)7)43-45(12,13)39(8,9)10/h19,23-25,28,31,35,37-38H,7,14-18,20-22,26-27,29-30H2,1-6,8-13H3/b28-19+,33-23+,34-24-/t31-,35+,37-,38-,40+/m0/s1
InChIKeyLBBOWMNALHNPCA-CCWVPQGGSA-N
MW671.19 g/mol
LogP13.22
Rot. Bonds14

About [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane

[(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane (PubChem CID 140514880) has the molecular formula C41H71FO2Si2 and a molecular weight of 671.19 g/mol. Its IUPAC name is [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane
PubChem CID140514880
Molecular FormulaC41H71FO2Si2
Molecular Weight671.19 g/mol
Exact Mass670.50
IUPAC Name[(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(CC)(CC)O[Si](CC)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C41H71FO2Si2/c1-14-41(15-2,44-46(16-3,17-4)18-5)28-19-21-31(6)36-25-26-37-33(22-20-27-40(36,37)11)23-24-34-29-35(30-38(42)32(34)7)43-45(12,13)39(8,9)10/h19,23-25,28,31,35,37-38H,7,14-18,20-22,26-27,29-30H2,1-6,8-13H3/b28-19+,33-23+,34-24-/t31-,35+,37-,38-,40+/m0/s1
InChIKeyLBBOWMNALHNPCA-CCWVPQGGSA-N
XLogP13.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.19
LogP ≤ 513.22
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

[[(1a,3b,5E,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethylsilane]
CID 11125102
[(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11103093
[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58896109
[(1S,5R)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 54383462
[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58896092
[(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-methyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58896110
(E,7S)-7-[(4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
CID 59842289
[(1S,3Z,5R)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 88419502
[(1R,3R)-5-[(2E)-2-[(2R,3R)-3-[(2S)-4,4-difluoro-2-methylbutyl]-3-methyl-2-propylcyclohexylidene]ethylidene]-2-methylidene-3-triethylsilyloxycyclohexyl]oxy-triethylsilane
CID 88867220
[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91197503
(7S)-7-[(7aS)-4-[2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
CID 91463323
[(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-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane
CID 174116946

Frequently Asked Questions

What is the IUPAC name of [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane?
The IUPAC name of [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane (CID 140514880) is [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane.
What is the SMILES notation for [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane?
The canonical SMILES for [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(CC)(CC)O[Si](CC)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane?
The InChIKey is LBBOWMNALHNPCA-CCWVPQGGSA-N. The full InChI is InChI=1S/C41H71FO2Si2/c1-14-41(15-2,44-46(16-3,17-4)18-5)28-19-21-31(6)36-25-26-37-33(22-20-27-40(36,37)11)23-24-34-29-35(30-38(42)32(34)7)43-45(12,13)39(8,9)10/h19,23-25,28,31,35,37-38H,7,14-18,20-22,26-27,29-30H2,1-6,8-13H3/b28-19+,33-23+,34-24-/t31-,35+,37-,38-,40+/m0/s1.
What are the key properties of [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane?
[(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane has a molecular weight of 671.19 g/mol, XLogP of 13.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-1,1-diethylhex-2-enoxy]-triethylsilane is sourced from PubChem (CID 140514880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).