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

C14H18O5 — CID 102412058

IUPAC[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C=C)O[C@H]1C=C
InChIInChI=1S/C14H18O5/c1-5-8-12(16)19-14-11(7-3)18-10(6-2)13(14)17-9(4)15/h5-7,10-11,13-14H,1-3,8H2,4H3/t10-,11+,13+,14-/m1/s1
InChIKeyCDSZOWHDHOJXMQ-UVLXDEKHSA-N
MW266.29 g/mol
LogP1.55
Rot. Bonds6

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

[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate (PubChem CID 102412058) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate
PubChem CID102412058
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C=C)O[C@H]1C=C
InChIInChI=1S/C14H18O5/c1-5-8-12(16)19-14-11(7-3)18-10(6-2)13(14)17-9(4)15/h5-7,10-11,13-14H,1-3,8H2,4H3/t10-,11+,13+,14-/m1/s1
InChIKeyCDSZOWHDHOJXMQ-UVLXDEKHSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tri-O-acetyl-D-glucal
CID 688303
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
3,4,6-Tri-O-acetylglucal
CID 102891
[(3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 68047430
[(2R,3R,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 13212861
[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 24802551
3,4,6-Tri-O-acetyl-D-allal
CID 6541373
3,4,6-Tri-O-acetyl-L-glucal
CID 6932564
[(3R,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 11821739
[(3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 89985899
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate
CID 91494706
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-3,4-dihydro-2H-pyran-2-yl]methyl 2-deuterioacetate
CID 129653815

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate?
The IUPAC name of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate (CID 102412058) is [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate.
What is the SMILES notation for [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate?
The canonical SMILES for [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate is C=CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C=C)O[C@H]1C=C.
What is the InChIKey of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate?
The InChIKey is CDSZOWHDHOJXMQ-UVLXDEKHSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-8-12(16)19-14-11(7-3)18-10(6-2)13(14)17-9(4)15/h5-7,10-11,13-14H,1-3,8H2,4H3/t10-,11+,13+,14-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate?
[(2S,3R,4S,5R)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate has a molecular weight of 266.29 g/mol, XLogP of 1.55, 6 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-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-3-enoate is sourced from PubChem (CID 102412058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).