[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate

C14H22O5 — CID 155523764

IUPAC[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C14H22O5/c1-8(6-7-18-10(3)15)11-9(2)12(16)14(4,5)13(17)19-11/h6,9,11-12,16H,7H2,1-5H3/b8-6+/t9-,11-,12-/m0/s1
InChIKeyXIJHOISFQHRMER-BFGLKVALSA-N
MW270.32 g/mol
LogP1.44
Rot. Bonds3

About [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate

[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate (PubChem CID 155523764) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
PubChem CID155523764
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C14H22O5/c1-8(6-7-18-10(3)15)11-9(2)12(16)14(4,5)13(17)19-11/h6,9,11-12,16H,7H2,1-5H3/b8-6+/t9-,11-,12-/m0/s1
InChIKeyXIJHOISFQHRMER-BFGLKVALSA-N
XLogP1.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate (CID 155523764) is [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate is CC(=O)OC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C.
What is the InChIKey of [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate?
The InChIKey is XIJHOISFQHRMER-BFGLKVALSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(6-7-18-10(3)15)11-9(2)12(16)14(4,5)13(17)19-11/h6,9,11-12,16H,7H2,1-5H3/b8-6+/t9-,11-,12-/m0/s1.
What are the key properties of [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate?
[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate is sourced from PubChem (CID 155523764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).