[(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C38H72O4Si2 — CID 22850338

IUPAC[(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@H]2[C@H](C[C@](O[Si](C)(C)C(C)(C)C)(C(C)(C)C)[C@H]2/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)C1OC1CCCCO1
InChIInChI=1S/C38H72O4Si2/c1-16-17-18-21-29(41-43(12,13)36(6,7)8)23-24-32-30-26-28(2)34(40-33-22-19-20-25-39-33)31(30)27-38(32,35(3,4)5)42-44(14,15)37(9,10)11/h23-24,29-34H,2,16-22,25-27H2,1,3-15H3/b24-23+/t29-,30-,31-,32-,33?,34?,38+/m0/s1
InChIKeyHVBMGXNBWHJVRK-XPSFLZNCSA-N
MW649.16 g/mol
LogP11.44
Rot. Bonds12

About [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 22850338) has the molecular formula C38H72O4Si2 and a molecular weight of 649.16 g/mol. Its IUPAC name is [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID22850338
Molecular FormulaC38H72O4Si2
Molecular Weight649.16 g/mol
Exact Mass648.50
IUPAC Name[(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@H]2[C@H](C[C@](O[Si](C)(C)C(C)(C)C)(C(C)(C)C)[C@H]2/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)C1OC1CCCCO1
InChIInChI=1S/C38H72O4Si2/c1-16-17-18-21-29(41-43(12,13)36(6,7)8)23-24-32-30-26-28(2)34(40-33-22-19-20-25-39-33)31(30)27-38(32,35(3,4)5)42-44(14,15)37(9,10)11/h23-24,29-34H,2,16-22,25-27H2,1,3-15H3/b24-23+/t29-,30-,31-,32-,33?,34?,38+/m0/s1
InChIKeyHVBMGXNBWHJVRK-XPSFLZNCSA-N
XLogP11.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.16
LogP ≤ 511.44
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,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 22850338) is [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is C=C1C[C@H]2[C@H](C[C@](O[Si](C)(C)C(C)(C)C)(C(C)(C)C)[C@H]2/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)C1OC1CCCCO1.
What is the InChIKey of [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is HVBMGXNBWHJVRK-XPSFLZNCSA-N. The full InChI is InChI=1S/C38H72O4Si2/c1-16-17-18-21-29(41-43(12,13)36(6,7)8)23-24-32-30-26-28(2)34(40-33-22-19-20-25-39-33)31(30)27-38(32,35(3,4)5)42-44(14,15)37(9,10)11/h23-24,29-34H,2,16-22,25-27H2,1,3-15H3/b24-23+/t29-,30-,31-,32-,33?,34?,38+/m0/s1.
What are the key properties of [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 649.16 g/mol, XLogP of 11.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(1S,2R,3aS,6aS)-2-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 22850338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).