[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate

C13H20O5 — CID 153373190

IUPAC[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate
SMILESC=C1CO[C@H](COC(=O)CC)C[C@@H]1OC(=O)CC
InChIInChI=1S/C13H20O5/c1-4-12(14)17-8-10-6-11(9(3)7-16-10)18-13(15)5-2/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyNXFRUDRVDCQFDK-QWRGUYRKSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds5

About [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate

[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate (PubChem CID 153373190) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate
PubChem CID153373190
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate
SMILESC=C1CO[C@H](COC(=O)CC)C[C@@H]1OC(=O)CC
InChIInChI=1S/C13H20O5/c1-4-12(14)17-8-10-6-11(9(3)7-16-10)18-13(15)5-2/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyNXFRUDRVDCQFDK-QWRGUYRKSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
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

[(3R,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate
CID 11311793
[5-(1,3-Dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
CID 14173484
[(2S,4S)-2-(methoxymethoxymethyl)-5-methyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 101234062
[(3R,5R)-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 68015064
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-methyl-6-methylideneoxan-3-yl] acetate
CID 68253516
[(3R,4R,5S)-3,4,5-trimethoxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 68387455
(3-Propan-2-yloxyoxan-2-yl)methyl 2-methylprop-2-enoate
CID 69914570
(3-Methoxyoxan-2-yl)methyl 2-methylprop-2-enoate
CID 69916004
(3-Cyclohexyloxyoxan-2-yl)methyl 2-methylprop-2-enoate
CID 69916296
[(3S,4R,5S)-4,5-diacetyloxy-6-methylideneoxan-3-yl] acetate
CID 70006504
[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate
CID 90352693
[3-(2-Methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
CID 123464826

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate?
The IUPAC name of [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate (CID 153373190) is [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate?
The canonical SMILES for [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate is C=C1CO[C@H](COC(=O)CC)C[C@@H]1OC(=O)CC.
What is the InChIKey of [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate?
The InChIKey is NXFRUDRVDCQFDK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-12(14)17-8-10-6-11(9(3)7-16-10)18-13(15)5-2/h10-11H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate?
[(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate has a molecular weight of 256.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-5-methylidene-4-propanoyloxyoxan-2-yl]methyl propanoate is sourced from PubChem (CID 153373190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).