[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate

C16H24O4 — CID 59027068

IUPAC[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate
SMILESC=C(COC(C)=O)C[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1
InChIInChI=1S/C16H24O4/c1-12(9-13(2)11-19-14(3)18)10-16-6-4-5-15(20-16)7-8-17/h4-5,8,12,15-16H,2,6-7,9-11H2,1,3H3/t12-,15-,16-/m0/s1
InChIKeyIZAWTDMBGANWGM-RCBQFDQVSA-N
MW280.36 g/mol
LogP2.82
Rot. Bonds8

About [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate

[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate (PubChem CID 59027068) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate
PubChem CID59027068
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate
SMILESC=C(COC(C)=O)C[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1
InChIInChI=1S/C16H24O4/c1-12(9-13(2)11-19-14(3)18)10-16-6-4-5-15(20-16)7-8-17/h4-5,8,12,15-16H,2,6-7,9-11H2,1,3H3/t12-,15-,16-/m0/s1
InChIKeyIZAWTDMBGANWGM-RCBQFDQVSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate (CID 59027068) is [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate is C=C(COC(C)=O)C[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1.
What is the InChIKey of [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate?
The InChIKey is IZAWTDMBGANWGM-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(9-13(2)11-19-14(3)18)10-16-6-4-5-15(20-16)7-8-17/h4-5,8,12,15-16H,2,6-7,9-11H2,1,3H3/t12-,15-,16-/m0/s1.
What are the key properties of [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate?
[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate has a molecular weight of 280.36 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]pentyl] acetate is sourced from PubChem (CID 59027068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).