[(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

C38H72O4Si2 — CID 11082814

IUPAC[(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCCC(/C=C/[C@@H]1[C@H]2C/C(=C/CCCCOC3CCCCO3)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H72O4Si2/c1-12-13-15-21-32(41-43(8,9)37(2,3)4)23-24-33-34-28-30(20-16-14-18-25-39-36-22-17-19-26-40-36)27-31(34)29-35(33)42-44(10,11)38(5,6)7/h20,23-24,31-36H,12-19,21-22,25-29H2,1-11H3/b24-23+,30-20+/t31-,32?,33+,34-,35+,36?/m0/s1
InChIKeyFMKOUPVSPOZRQD-XMSROFEOSA-N
MW649.16 g/mol
LogP11.59
Rot. Bonds16

About [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

[(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11082814) has the molecular formula C38H72O4Si2 and a molecular weight of 649.16 g/mol. Its IUPAC name is [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11082814
Molecular FormulaC38H72O4Si2
Molecular Weight649.16 g/mol
Exact Mass648.50
IUPAC Name[(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCCC(/C=C/[C@@H]1[C@H]2C/C(=C/CCCCOC3CCCCO3)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H72O4Si2/c1-12-13-15-21-32(41-43(8,9)37(2,3)4)23-24-33-34-28-30(20-16-14-18-25-39-36-22-17-19-26-40-36)27-31(34)29-35(33)42-44(10,11)38(5,6)7/h20,23-24,31-36H,12-19,21-22,25-29H2,1-11H3/b24-23+,30-20+/t31-,32?,33+,34-,35+,36?/m0/s1
InChIKeyFMKOUPVSPOZRQD-XMSROFEOSA-N
XLogP11.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.16
LogP ≤ 511.59
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 [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(1R,2S,3R)-3-ethenyl-2-[(Z)-5-(oxan-2-yloxy)pent-2-enyl]cyclopentyl]oxy-triethylsilane
CID 16071945
(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 134898899
[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate
CID 135047282
tert-butyl-[(E)-1-[2-[tert-butyl(dimethyl)silyl]oxy-5-[4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-dimethylsilane
CID 13955243
Tert-butyl-[[5-ethenyl-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methoxy]-dimethylsilane
CID 14854664
2-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethanol
CID 14854666
2-[6-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
[(3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane
CID 18632749
(1S,2RS,5S,6S,7R)-2-(2-tetrahydropyranyloxy)-3-methylene-6-[(E,3S)-3-t-butyldimethylsilyloxy-1-octenyl]-7-t-butyl-7-t-butyldimethylsilyloxybicyclo[3.3.0]octane
CID 22850338
[(1R,2S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]methanol
CID 22852582
[(1R,2R,3aR,7aR)-2-(oxan-2-yloxy)-5-(prop-2-enoxymethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl]methoxy-tert-butyl-dimethylsilane
CID 53761416

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 11082814) is [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is CCCCCC(/C=C/[C@@H]1[C@H]2C/C(=C/CCCCOC3CCCCO3)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FMKOUPVSPOZRQD-XMSROFEOSA-N. The full InChI is InChI=1S/C38H72O4Si2/c1-12-13-15-21-32(41-43(8,9)37(2,3)4)23-24-33-34-28-30(20-16-14-18-25-39-36-22-17-19-26-40-36)27-31(34)29-35(33)42-44(10,11)38(5,6)7/h20,23-24,31-36H,12-19,21-22,25-29H2,1-11H3/b24-23+,30-20+/t31-,32?,33+,34-,35+,36?/m0/s1.
What are the key properties of [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 649.16 g/mol, XLogP of 11.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aS,5E,6aS)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11082814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).