[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate

C15H22O4 — CID 11311643

IUPAC[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate
SMILESC=C[C@H]1[C@H](OC(=O)C(C)(C)C)OCC[C@@H]1C(=C)C=O
InChIInChI=1S/C15H22O4/c1-6-11-12(10(2)9-16)7-8-18-13(11)19-14(17)15(3,4)5/h6,9,11-13H,1-2,7-8H2,3-5H3/t11-,12-,13+/m1/s1
InChIKeyRSOMCRVTBGMFPA-UPJWGTAASA-N
MW266.34 g/mol
LogP2.50
Rot. Bonds4

About [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate

[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11311643) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate
PubChem CID11311643
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate
SMILESC=C[C@H]1[C@H](OC(=O)C(C)(C)C)OCC[C@@H]1C(=C)C=O
InChIInChI=1S/C15H22O4/c1-6-11-12(10(2)9-16)7-8-18-13(11)19-14(17)15(3,4)5/h6,9,11-13H,1-2,7-8H2,3-5H3/t11-,12-,13+/m1/s1
InChIKeyRSOMCRVTBGMFPA-UPJWGTAASA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Deusislfvqyjje-gbikhyshsa-
CID 23241420
4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 11358451
(3R,4R,4aS)-4-ethenyl-3-ethoxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 21668531
methyl (2R,3R,4S)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-3-ethenyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 21668532

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate (CID 11311643) is [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate is C=C[C@H]1[C@H](OC(=O)C(C)(C)C)OCC[C@@H]1C(=C)C=O.
What is the InChIKey of [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is RSOMCRVTBGMFPA-UPJWGTAASA-N. The full InChI is InChI=1S/C15H22O4/c1-6-11-12(10(2)9-16)7-8-18-13(11)19-14(17)15(3,4)5/h6,9,11-13H,1-2,7-8H2,3-5H3/t11-,12-,13+/m1/s1.
What are the key properties of [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate?
[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 266.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11311643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).