[(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane

C26H50O4Si2 — CID 123637482

IUPAC[(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane
SMILESCCCCC[C@@H](/C=C/[C@H]1C(=CO[Si](C)(C)C)C[C@@H]2OC(OC)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si2/c1-11-12-13-14-21(30-32(9,10)26(2,3)4)15-16-22-20(19-28-31(6,7)8)17-24-23(22)18-25(27-5)29-24/h15-16,19,21-25H,11-14,17-18H2,1-10H3/b16-15+,20-19?/t21-,22-,23+,24-,25?/m0/s1
InChIKeyPDPKVHSHHLRAMM-LIYBNPILSA-N
MW482.85 g/mol
LogP7.65
Rot. Bonds11

About [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane

[(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane (PubChem CID 123637482) has the molecular formula C26H50O4Si2 and a molecular weight of 482.85 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane
PubChem CID123637482
Molecular FormulaC26H50O4Si2
Molecular Weight482.85 g/mol
Exact Mass482.32
IUPAC Name[(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane
SMILESCCCCC[C@@H](/C=C/[C@H]1C(=CO[Si](C)(C)C)C[C@@H]2OC(OC)C[C@@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si2/c1-11-12-13-14-21(30-32(9,10)26(2,3)4)15-16-22-20(19-28-31(6,7)8)17-24-23(22)18-25(27-5)29-24/h15-16,19,21-25H,11-14,17-18H2,1-10H3/b16-15+,20-19?/t21-,22-,23+,24-,25?/m0/s1
InChIKeyPDPKVHSHHLRAMM-LIYBNPILSA-N
XLogP7.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane?
The IUPAC name of [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane (CID 123637482) is [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane.
What is the SMILES notation for [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane?
The canonical SMILES for [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane is CCCCC[C@@H](/C=C/[C@H]1C(=CO[Si](C)(C)C)C[C@@H]2OC(OC)C[C@@H]21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane?
The InChIKey is PDPKVHSHHLRAMM-LIYBNPILSA-N. The full InChI is InChI=1S/C26H50O4Si2/c1-11-12-13-14-21(30-32(9,10)26(2,3)4)15-16-22-20(19-28-31(6,7)8)17-24-23(22)18-25(27-5)29-24/h15-16,19,21-25H,11-14,17-18H2,1-10H3/b16-15+,20-19?/t21-,22-,23+,24-,25?/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane?
[(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane has a molecular weight of 482.85 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methoxy-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-ylidene]methoxy-trimethylsilane is sourced from PubChem (CID 123637482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).