dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate

C16H28O5Si — CID 10914446

IUPACdimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H28O5Si/c1-16(2,3)22(6,7)21-12-9-8-11(10-12)13(14(17)19-4)15(18)20-5/h8-9,11-13H,10H2,1-7H3/t11-,12+/m0/s1
InChIKeySULAABWINFBMIR-NWDGAFQWSA-N
MW328.48 g/mol
LogP2.92
Rot. Bonds5

About dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate

dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate (PubChem CID 10914446) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
PubChem CID10914446
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Namedimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H28O5Si/c1-16(2,3)22(6,7)21-12-9-8-11(10-12)13(14(17)19-4)15(18)20-5/h8-9,11-13H,10H2,1-7H3/t11-,12+/m0/s1
InChIKeySULAABWINFBMIR-NWDGAFQWSA-N
XLogP2.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 11380222
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
methyl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
CID 102280765
methyl (1R,2S,6S)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134889410
methyl (1R,2R,6S)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134900767
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 134963877
methyl (3S,3aR,7R,7aR)-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980021
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11149525
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
CID 102181431

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate (CID 10914446) is dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate?
The InChIKey is SULAABWINFBMIR-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-16(2,3)22(6,7)21-12-9-8-11(10-12)13(14(17)19-4)15(18)20-5/h8-9,11-13H,10H2,1-7H3/t11-,12+/m0/s1.
What are the key properties of dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate?
dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate has a molecular weight of 328.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 10914446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).