methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate

C21H38O4Si — CID 71682707

IUPACmethyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate
SMILESCCCCC/C=C\C[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O4Si/c1-6-10-11-12-13-14-15-17-19(25-26(7-2,8-3)9-4)16-18(22)20(17)21(23)24-5/h13-14,17,19-20H,6-12,15-16H2,1-5H3/b14-13-/t17-,19-,20+/m0/s1
InChIKeyCOTKKXIZOKRZBD-CUAWGUSXSA-N
MW382.62 g/mol
LogP5.28
Rot. Bonds12

About methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate

methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate (PubChem CID 71682707) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate
PubChem CID71682707
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate
SMILESCCCCC/C=C\C[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O4Si/c1-6-10-11-12-13-14-15-17-19(25-26(7-2,8-3)9-4)16-18(22)20(17)21(23)24-5/h13-14,17,19-20H,6-12,15-16H2,1-5H3/b14-13-/t17-,19-,20+/m0/s1
InChIKeyCOTKKXIZOKRZBD-CUAWGUSXSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate (CID 71682707) is methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate is CCCCC/C=C\C[C@@H]1[C@@H](C(=O)OC)C(=O)C[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate?
The InChIKey is COTKKXIZOKRZBD-CUAWGUSXSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-6-10-11-12-13-14-15-17-19(25-26(7-2,8-3)9-4)16-18(22)20(17)21(23)24-5/h13-14,17,19-20H,6-12,15-16H2,1-5H3/b14-13-/t17-,19-,20+/m0/s1.
What are the key properties of methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate?
methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate has a molecular weight of 382.62 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate is sourced from PubChem (CID 71682707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).