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

C14H16O5 — CID 102412067

IUPAC[(2R,3S,4R,5S)-4-acetyloxy-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(C)=O
InChIInChI=1S/C14H16O5/c1-5-8-12(16)19-14-11(7-3)18-10(6-2)13(14)17-9(4)15/h6-7,10-11,13-14H,2-3H2,1,4H3/t10-,11+,13+,14-/m0/s1
InChIKeyAFFCHHYKFZZZQP-UNJBNNCHSA-N
MW264.28 g/mol
LogP0.99
Rot. Bonds4

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

[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate (PubChem CID 102412067) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
PubChem CID102412067
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[(2R,3S,4R,5S)-4-acetyloxy-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(C)=O
InChIInChI=1S/C14H16O5/c1-5-8-12(16)19-14-11(7-3)18-10(6-2)13(14)17-9(4)15/h6-7,10-11,13-14H,2-3H2,1,4H3/t10-,11+,13+,14-/m0/s1
InChIKeyAFFCHHYKFZZZQP-UNJBNNCHSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.99
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,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
CID 102412065
[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate
CID 88673315
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(2S,3R,4R)-4,5,6-triacetyloxy-2-prop-1-enyloxan-3-yl] acetate
CID 70951761
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate (CID 102412067) is [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The canonical SMILES for [(2R,3S,4R,5S)-4-acetyloxy-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(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
The InChIKey is AFFCHHYKFZZZQP-UNJBNNCHSA-N. The full InChI is InChI=1S/C14H16O5/c1-5-8-12(16)19-14-11(7-3)18-10(6-2)13(14)17-9(4)15/h6-7,10-11,13-14H,2-3H2,1,4H3/t10-,11+,13+,14-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate?
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate has a molecular weight of 264.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate is sourced from PubChem (CID 102412067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).