[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate

C41H52O5Si — CID 10556244

IUPAC[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate
SMILESCCCCC/C=C/[C@@H](OC(C)=O)[C@@H]1[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H52O5Si/c1-6-7-8-9-19-26-37(44-30(2)42)39-36-29-33(27-32(36)28-38(39)45-40(43)31-20-13-10-14-21-31)46-47(41(3,4)5,34-22-15-11-16-23-34)35-24-17-12-18-25-35/h10-26,32-33,36-39H,6-9,27-29H2,1-5H3/b26-19+/t32-,33-,36-,37+,38+,39-/m0/s1
InChIKeyVUIZIKZRKPJLSJ-UMJDZPDMSA-N
MW652.95 g/mol
LogP8.27
Rot. Bonds13

About [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate

[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate (PubChem CID 10556244) has the molecular formula C41H52O5Si and a molecular weight of 652.95 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate
PubChem CID10556244
Molecular FormulaC41H52O5Si
Molecular Weight652.95 g/mol
Exact Mass652.36
IUPAC Name[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate
SMILESCCCCC/C=C/[C@@H](OC(C)=O)[C@@H]1[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C41H52O5Si/c1-6-7-8-9-19-26-37(44-30(2)42)39-36-29-33(27-32(36)28-38(39)45-40(43)31-20-13-10-14-21-31)46-47(41(3,4)5,34-22-15-11-16-23-34)35-24-17-12-18-25-35/h10-26,32-33,36-39H,6-9,27-29H2,1-5H3/b26-19+/t32-,33-,36-,37+,38+,39-/m0/s1
InChIKeyVUIZIKZRKPJLSJ-UMJDZPDMSA-N
XLogP8.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
[(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 10719898
[(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentyl] 2-oxoacetate
CID 10555339
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 101261117
N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 140525745
ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
CID 10676079
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate?
The IUPAC name of [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate (CID 10556244) is [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate.
What is the SMILES notation for [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate?
The canonical SMILES for [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate is CCCCC/C=C/[C@@H](OC(C)=O)[C@@H]1[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate?
The InChIKey is VUIZIKZRKPJLSJ-UMJDZPDMSA-N. The full InChI is InChI=1S/C41H52O5Si/c1-6-7-8-9-19-26-37(44-30(2)42)39-36-29-33(27-32(36)28-38(39)45-40(43)31-20-13-10-14-21-31)46-47(41(3,4)5,34-22-15-11-16-23-34)35-24-17-12-18-25-35/h10-26,32-33,36-39H,6-9,27-29H2,1-5H3/b26-19+/t32-,33-,36-,37+,38+,39-/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate?
[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate has a molecular weight of 652.95 g/mol, XLogP of 8.27, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate is sourced from PubChem (CID 10556244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).