[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate

C13H20O5 — CID 163410453

IUPAC[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
SMILESC=C[C@H](C[C@@H]1CC[C@@H](COC(C)=O)O1)OC(C)=O
InChIInChI=1S/C13H20O5/c1-4-11(17-10(3)15)7-12-5-6-13(18-12)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyBHJOFACGIMYBAP-AGIUHOORSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds6

About [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate

[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate (PubChem CID 163410453) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
PubChem CID163410453
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
SMILESC=C[C@H](C[C@@H]1CC[C@@H](COC(C)=O)O1)OC(C)=O
InChIInChI=1S/C13H20O5/c1-4-11(17-10(3)15)7-12-5-6-13(18-12)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyBHJOFACGIMYBAP-AGIUHOORSA-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

[(2S,3S,5S)-3-acetyloxy-5-but-3-enyloxolan-2-yl]methyl acetate
CID 163410452
[(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
[(1S)-1-[(2R,3R,5S)-5-ethenyl-3-fluorooxolan-2-yl]propyl] acetate
CID 169967394
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
[(2R,3R,4S,5S,6R,7R)-2,3,4,5,6,7-hexaacetyloxynon-8-enyl] acetate
CID 11526628
[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
CID 11655536
[(2R,3R,4S,5R,6S,7S)-2,3,4,5,6,7-hexaacetyloxynon-8-enyl] acetate
CID 11663751
[(2R,3S,4S,5S,6R,7R)-2,3,4,5,6,7-hexaacetyloxynon-8-enyl] acetate
CID 11699395
[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate
CID 11961399
5-Acetyloxyhept-6-enyl acetate
CID 16215000
[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830803

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate (CID 163410453) is [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate is C=C[C@H](C[C@@H]1CC[C@@H](COC(C)=O)O1)OC(C)=O.
What is the InChIKey of [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate?
The InChIKey is BHJOFACGIMYBAP-AGIUHOORSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-11(17-10(3)15)7-12-5-6-13(18-12)8-16-9(2)14/h4,11-13H,1,5-8H2,2-3H3/t11-,12+,13+/m1/s1.
What are the key properties of [(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate?
[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-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,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 163410453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).