[(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane

C38H54O4Si — CID 89186186

IUPAC[(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane
SMILESC=C1C[C@@H]2[C@@H](/C=C/C(C)(CCCCC)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C38H54O4Si/c1-7-8-16-24-38(6,42-43(37(3,4)5,30-18-11-9-12-19-30)31-20-13-10-14-21-31)25-23-32-33-27-29(2)40-35(33)28-34(32)41-36-22-15-17-26-39-36/h9-14,18-21,23,25,32-36H,2,7-8,15-17,22,24,26-28H2,1,3-6H3/b25-23+/t32-,33-,34-,35+,36?,38?/m1/s1
InChIKeyLKPDWHKVSOPHBN-XIPFOPFLSA-N
MW602.93 g/mol
LogP8.31
Rot. Bonds12

About [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane

[(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 89186186) has the molecular formula C38H54O4Si and a molecular weight of 602.93 g/mol. Its IUPAC name is [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane
PubChem CID89186186
Molecular FormulaC38H54O4Si
Molecular Weight602.93 g/mol
Exact Mass602.38
IUPAC Name[(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane
SMILESC=C1C[C@@H]2[C@@H](/C=C/C(C)(CCCCC)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C38H54O4Si/c1-7-8-16-24-38(6,42-43(37(3,4)5,30-18-11-9-12-19-30)31-20-13-10-14-21-31)25-23-32-33-27-29(2)40-35(33)28-34(32)41-36-22-15-17-26-39-36/h9-14,18-21,23,25,32-36H,2,7-8,15-17,22,24,26-28H2,1,3-6H3/b25-23+/t32-,33-,34-,35+,36?,38?/m1/s1
InChIKeyLKPDWHKVSOPHBN-XIPFOPFLSA-N
XLogP8.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

CID 21079530
CID 21079530
CID 70464227
CID 70464227
CID 70468762
CID 70468762
CID 11422536
CID 11422536
CID 11706330
CID 11706330
CID 162403379
CID 162403379
CID 71606337
CID 71606337
CID 10962094
CID 10962094
CID 15018447
CID 15018447
CID 15018466
CID 15018466
CID 15745517
CID 15745517
CID 57693024
CID 57693024

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane (CID 89186186) is [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane is C=C1C[C@@H]2[C@@H](/C=C/C(C)(CCCCC)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O1.
What is the InChIKey of [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is LKPDWHKVSOPHBN-XIPFOPFLSA-N. The full InChI is InChI=1S/C38H54O4Si/c1-7-8-16-24-38(6,42-43(37(3,4)5,30-18-11-9-12-19-30)31-20-13-10-14-21-31)25-23-32-33-27-29(2)40-35(33)28-34(32)41-36-22-15-17-26-39-36/h9-14,18-21,23,25,32-36H,2,7-8,15-17,22,24,26-28H2,1,3-6H3/b25-23+/t32-,33-,34-,35+,36?,38?/m1/s1.
What are the key properties of [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane?
[(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 602.93 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3aR,4R,5R,6aS)-2-methylidene-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-3-methyloct-1-en-3-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 89186186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).