[(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate

C13H18O5 — CID 10706100

IUPAC[(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate
SMILESC=C[C@@H]1C[C@H](OC(C)=O)[C@H](/C=C/COC(C)=O)O1
InChIInChI=1S/C13H18O5/c1-4-11-8-13(17-10(3)15)12(18-11)6-5-7-16-9(2)14/h4-6,11-13H,1,7-8H2,2-3H3/b6-5+/t11-,12+,13+/m1/s1
InChIKeyCFWSZSHQUNLXFM-NIRPKFQOSA-N
MW254.28 g/mol
LogP1.38
Rot. Bonds5

About [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate

[(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate (PubChem CID 10706100) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate
PubChem CID10706100
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate
SMILESC=C[C@@H]1C[C@H](OC(C)=O)[C@H](/C=C/COC(C)=O)O1
InChIInChI=1S/C13H18O5/c1-4-11-8-13(17-10(3)15)12(18-11)6-5-7-16-9(2)14/h4-6,11-13H,1,7-8H2,2-3H3/b6-5+/t11-,12+,13+/m1/s1
InChIKeyCFWSZSHQUNLXFM-NIRPKFQOSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.38
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

[(E)-3-[(2R,5R)-5-ethenyl-4-oxooxolan-2-yl]prop-2-enyl] acetate
CID 10560374
3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate
CID 123970791
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(E)-3-[3-[3-(hydroxymethyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 102196467
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(E)-3-(2-oxo-1,3-oxazolidin-4-yl)prop-2-enyl] acetate
CID 91982415
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate (CID 10706100) is [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate is C=C[C@@H]1C[C@H](OC(C)=O)[C@H](/C=C/COC(C)=O)O1.
What is the InChIKey of [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate?
The InChIKey is CFWSZSHQUNLXFM-NIRPKFQOSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-11-8-13(17-10(3)15)12(18-11)6-5-7-16-9(2)14/h4-6,11-13H,1,7-8H2,2-3H3/b6-5+/t11-,12+,13+/m1/s1.
What are the key properties of [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate?
[(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate has a molecular weight of 254.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2S,3S,5S)-3-acetyloxy-5-ethenyloxolan-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 10706100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).