(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal

C17H28O3Si — CID 10403038

IUPAC(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal
SMILESC=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C=O
InChIInChI=1S/C17H28O3Si/c1-7-9-13-14(10-8-11-18)16(12-15(13)19)20-21(5,6)17(2,3)4/h7-8,10-11,13-14,16H,1,9,12H2,2-6H3/b10-8+/t13-,14-,16-/m1/s1
InChIKeyUJDMXESHPUTARF-JYZWNMQMSA-N
MW308.49 g/mol
LogP3.91
Rot. Bonds6

About (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal

(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal (PubChem CID 10403038) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal
PubChem CID10403038
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal
SMILESC=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C=O
InChIInChI=1S/C17H28O3Si/c1-7-9-13-14(10-8-11-18)16(12-15(13)19)20-21(5,6)17(2,3)4/h7-8,10-11,13-14,16H,1,9,12H2,2-6H3/b10-8+/t13-,14-,16-/m1/s1
InChIKeyUJDMXESHPUTARF-JYZWNMQMSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 11436361
(3S,3aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 12167631
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 44604916
(4R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 134855675
(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 134980131
(3aS,5aS,7R,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-3a,5a,7,8,8a,8b-hexahydro-as-indacene-1,6-dione
CID 135010498
(1S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 164667421
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
CID 10929810
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 13575781
cis-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 53728503
cis-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 53869157
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 54325775

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal?
The IUPAC name of (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal (CID 10403038) is (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal.
What is the SMILES notation for (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal?
The canonical SMILES for (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal is C=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C=O.
What is the InChIKey of (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal?
The InChIKey is UJDMXESHPUTARF-JYZWNMQMSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-9-13-14(10-8-11-18)16(12-15(13)19)20-21(5,6)17(2,3)4/h7-8,10-11,13-14,16H,1,9,12H2,2-6H3/b10-8+/t13-,14-,16-/m1/s1.
What are the key properties of (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal?
(E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal has a molecular weight of 308.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclopentyl]prop-2-enal is sourced from PubChem (CID 10403038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).