[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate

C12H16O4 — CID 101432141

IUPAC[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate
SMILESC#C[C@H]1O[C@H](C=O)C[C@@H](OC(C)=O)C1(C)C
InChIInChI=1S/C12H16O4/c1-5-10-12(3,4)11(15-8(2)14)6-9(7-13)16-10/h1,7,9-11H,6H2,2-4H3/t9-,10+,11+/m0/s1
InChIKeyICACBWQFWMCXAU-HBNTYKKESA-N
MW224.26 g/mol
LogP0.93
Rot. Bonds2

About [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate

[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate (PubChem CID 101432141) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate
PubChem CID101432141
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate
SMILESC#C[C@H]1O[C@H](C=O)C[C@@H](OC(C)=O)C1(C)C
InChIInChI=1S/C12H16O4/c1-5-10-12(3,4)11(15-8(2)14)6-9(7-13)16-10/h1,7,9-11H,6H2,2-4H3/t9-,10+,11+/m0/s1
InChIKeyICACBWQFWMCXAU-HBNTYKKESA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate (CID 101432141) is [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate is C#C[C@H]1O[C@H](C=O)C[C@@H](OC(C)=O)C1(C)C.
What is the InChIKey of [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is ICACBWQFWMCXAU-HBNTYKKESA-N. The full InChI is InChI=1S/C12H16O4/c1-5-10-12(3,4)11(15-8(2)14)6-9(7-13)16-10/h1,7,9-11H,6H2,2-4H3/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate?
[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 224.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 101432141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).