[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate

C13H20O5 — CID 163410452

IUPAC[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
SMILESC=CCC[C@H]1C[C@H](OC(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C13H20O5/c1-4-5-6-11-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12-,13-/m0/s1
InChIKeyQELRFHRLEHUODQ-AVGNSLFASA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds6

About [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate

[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate (PubChem CID 163410452) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
PubChem CID163410452
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
SMILESC=CCC[C@H]1C[C@H](OC(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C13H20O5/c1-4-5-6-11-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12-,13-/m0/s1
InChIKeyQELRFHRLEHUODQ-AVGNSLFASA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
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

3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1-propene
CID 11793622
[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 163410453
[(2R,3S,5R)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
CID 168266627
[(2R,5R)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 168266628
5,6,7,9-Tetra-O-acetyl-4,8-anhydro-1,2,3-trideoxy-D-glycero-D-gulo-non-1-enitol
CID 11132445
[(1S)-1-[(2R,3R,5S)-5-ethenyl-3-fluorooxolan-2-yl]propyl] acetate
CID 169967394
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
CID 10738022
[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate
CID 11961399
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
CID 101441101
1,2,4-Triacetoxyheptadeca-16-ene
CID 129712314
[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830803
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate (CID 163410452) is [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate is C=CCC[C@H]1C[C@H](OC(C)=O)[C@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate?
The InChIKey is QELRFHRLEHUODQ-AVGNSLFASA-N. The full InChI is InChI=1S/C13H20O5/c1-4-5-6-11-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12-,13-/m0/s1.
What are the key properties of [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate?
[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate has a molecular weight of 256.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 163410452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).