[(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate

C12H18O5 — CID 134830906

IUPAC[(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)CO1
InChIInChI=1S/C12H18O5/c1-4-5-10-6-11(16-8(2)13)12(7-15-10)17-9(3)14/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyHVMXDVQUBOXUKG-QJPTWQEYSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds4

About [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate

[(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate (PubChem CID 134830906) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate
PubChem CID134830906
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)CO1
InChIInChI=1S/C12H18O5/c1-4-5-10-6-11(16-8(2)13)12(7-15-10)17-9(3)14/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyHVMXDVQUBOXUKG-QJPTWQEYSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate?
The IUPAC name of [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate (CID 134830906) is [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate?
The canonical SMILES for [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate is C=CC[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)CO1.
What is the InChIKey of [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate?
The InChIKey is HVMXDVQUBOXUKG-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-10-6-11(16-8(2)13)12(7-15-10)17-9(3)14/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate?
[(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-acetyloxy-2-prop-2-enyloxan-4-yl] acetate is sourced from PubChem (CID 134830906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).