[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate

C16H16O5 — CID 25232869

IUPAC[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
SMILESC=C[C@@H]1O[C@H](C=C)[C@H](OC(=O)C#CC)[C@@H]1OC(=O)C#CC
InChIInChI=1S/C16H16O5/c1-5-9-13(17)20-15-11(7-3)19-12(8-4)16(15)21-14(18)10-6-2/h7-8,11-12,15-16H,3-4H2,1-2H3/t11-,12+,15+,16-
InChIKeyCDRPEWYAIIYRAO-CRJCFHLZSA-N
MW288.30 g/mol
LogP1.00
Rot. Bonds4

About [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate

[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate (PubChem CID 25232869) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
PubChem CID25232869
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
SMILESC=C[C@@H]1O[C@H](C=C)[C@H](OC(=O)C#CC)[C@@H]1OC(=O)C#CC
InChIInChI=1S/C16H16O5/c1-5-9-13(17)20-15-11(7-3)19-12(8-4)16(15)21-14(18)10-6-2/h7-8,11-12,15-16H,3-4H2,1-2H3/t11-,12+,15+,16-
InChIKeyCDRPEWYAIIYRAO-CRJCFHLZSA-N
XLogP1.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate
CID 11056173
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate
CID 102412057
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
CID 134844892
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
CID 134844893
[(2R,3R,4R,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
CID 134844894
[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
CID 134856293
[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate
CID 134887104
[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
CID 25232671
[(2R,3R,5R)-2,5-bis(ethenyl)oxolan-3-yl] prop-2-ynoate
CID 25232677
[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101032744
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate
CID 102412058
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hex-5-enoate
CID 102412062

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The IUPAC name of [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate (CID 25232869) is [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate.
What is the SMILES notation for [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The canonical SMILES for [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate is C=C[C@@H]1O[C@H](C=C)[C@H](OC(=O)C#CC)[C@@H]1OC(=O)C#CC.
What is the InChIKey of [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The InChIKey is CDRPEWYAIIYRAO-CRJCFHLZSA-N. The full InChI is InChI=1S/C16H16O5/c1-5-9-13(17)20-15-11(7-3)19-12(8-4)16(15)21-14(18)10-6-2/h7-8,11-12,15-16H,3-4H2,1-2H3/t11-,12+,15+,16-.
What are the key properties of [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
[(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate has a molecular weight of 288.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-4-but-2-ynoyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate is sourced from PubChem (CID 25232869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).