diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate

C24H38O8Si — CID 15258875

IUPACdiethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate
SMILESC=CCOC(=O)[C@H]1C(=O)C=C([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H38O8Si/c1-10-13-31-21(26)19-17(25)14-16(15(4)32-33(8,9)24(5,6)7)18(19)20(22(27)29-11-2)23(28)30-12-3/h10,14-15,18-20H,1,11-13H2,2-9H3/t15-,18-,19-/m0/s1
InChIKeyKSJRCGQQLCVJPL-SNRMKQJTSA-N
MW482.65 g/mol
LogP3.61
Rot. Bonds11

About diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate

diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate (PubChem CID 15258875) has the molecular formula C24H38O8Si and a molecular weight of 482.65 g/mol. Its IUPAC name is diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate
PubChem CID15258875
Molecular FormulaC24H38O8Si
Molecular Weight482.65 g/mol
Exact Mass482.23
IUPAC Namediethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate
SMILESC=CCOC(=O)[C@H]1C(=O)C=C([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H38O8Si/c1-10-13-31-21(26)19-17(25)14-16(15(4)32-33(8,9)24(5,6)7)18(19)20(22(27)29-11-2)23(28)30-12-3/h10,14-15,18-20H,1,11-13H2,2-9H3/t15-,18-,19-/m0/s1
InChIKeyKSJRCGQQLCVJPL-SNRMKQJTSA-N
XLogP3.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate (CID 15258875) is diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate is C=CCOC(=O)[C@H]1C(=O)C=C([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate?
The InChIKey is KSJRCGQQLCVJPL-SNRMKQJTSA-N. The full InChI is InChI=1S/C24H38O8Si/c1-10-13-31-21(26)19-17(25)14-16(15(4)32-33(8,9)24(5,6)7)18(19)20(22(27)29-11-2)23(28)30-12-3/h10,14-15,18-20H,1,11-13H2,2-9H3/t15-,18-,19-/m0/s1.
What are the key properties of diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate?
diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate has a molecular weight of 482.65 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 15258875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).