[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate

C12H22O5 — CID 56673705

IUPAC[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate
SMILESCC[C@@H]1CC(C)(C)OO[C@@H]1[C@H](O)COC(C)=O
InChIInChI=1S/C12H22O5/c1-5-9-6-12(3,4)17-16-11(9)10(14)7-15-8(2)13/h9-11,14H,5-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyQXBKWLKQKMHXME-MXWKQRLJSA-N
MW246.30 g/mol
LogP1.44
Rot. Bonds4

About [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate

[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate (PubChem CID 56673705) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate
PubChem CID56673705
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate
SMILESCC[C@@H]1CC(C)(C)OO[C@@H]1[C@H](O)COC(C)=O
InChIInChI=1S/C12H22O5/c1-5-9-6-12(3,4)17-16-11(9)10(14)7-15-8(2)13/h9-11,14H,5-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyQXBKWLKQKMHXME-MXWKQRLJSA-N
XLogP1.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate (CID 56673705) is [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate is CC[C@@H]1CC(C)(C)OO[C@@H]1[C@H](O)COC(C)=O.
What is the InChIKey of [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate?
The InChIKey is QXBKWLKQKMHXME-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-9-6-12(3,4)17-16-11(9)10(14)7-15-8(2)13/h9-11,14H,5-7H2,1-4H3/t9-,10-,11+/m1/s1.
What are the key properties of [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate?
[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate has a molecular weight of 246.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 56673705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).