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

C13H16O5 — CID 102412057

IUPAC[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C=C)O[C@@H]1C=C
InChIInChI=1S/C13H16O5/c1-5-9-12(16-8(4)14)13(10(6-2)17-9)18-11(15)7-3/h5-7,9-10,12-13H,1-3H2,4H3/t9-,10+,12+,13-/m0/s1
InChIKeyFYSMQHUECWGIIO-YGNMPJRFSA-N
MW252.27 g/mol
LogP1.16
Rot. Bonds5

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

[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate (PubChem CID 102412057) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate
PubChem CID102412057
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C=C)O[C@@H]1C=C
InChIInChI=1S/C13H16O5/c1-5-9-12(16-8(4)14)13(10(6-2)17-9)18-11(15)7-3/h5-7,9-10,12-13H,1-3H2,4H3/t9-,10+,12+,13-/m0/s1
InChIKeyFYSMQHUECWGIIO-YGNMPJRFSA-N
XLogP1.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 13212861
Hept-1-en-4-yl prop-2-enoate
CID 23067280
[(2R,3S,4R)-2,3,4-triacetyloxyhex-5-enyl] acetate
CID 11056173
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 11651490
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-enyl] prop-2-enoate
CID 16120044
(3-Acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate
CID 72988188
2-Prop-2-enoyloxyoct-7-enyl prop-2-enoate
CID 101448466
[(2R,3S,4S)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 102144560
[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 102144562
[(3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 102412072
[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate
CID 134840188

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate?
The IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate (CID 102412057) is [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate is C=CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C=C)O[C@@H]1C=C.
What is the InChIKey of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate?
The InChIKey is FYSMQHUECWGIIO-YGNMPJRFSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-9-12(16-8(4)14)13(10(6-2)17-9)18-11(15)7-3/h5-7,9-10,12-13H,1-3H2,4H3/t9-,10+,12+,13-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate?
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] prop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.16, 5 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] prop-2-enoate is sourced from PubChem (CID 102412057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).