[(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate

C16H26O4 — CID 11087250

IUPAC[(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate
SMILESC=C(COC(C)=O)C[C@H](C)C[C@@H]1CC=C[C@@H](CCO)O1
InChIInChI=1S/C16H26O4/c1-12(9-13(2)11-19-14(3)18)10-16-6-4-5-15(20-16)7-8-17/h4-5,12,15-17H,2,6-11H2,1,3H3/t12-,15-,16-/m0/s1
InChIKeyIJYJOMRUTUHSII-RCBQFDQVSA-N
MW282.38 g/mol
LogP2.62
Rot. Bonds8

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

[(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate (PubChem CID 11087250) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate.

Molecular Properties

Compound Name[(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate
PubChem CID11087250
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate
SMILESC=C(COC(C)=O)C[C@H](C)C[C@@H]1CC=C[C@@H](CCO)O1
InChIInChI=1S/C16H26O4/c1-12(9-13(2)11-19-14(3)18)10-16-6-4-5-15(20-16)7-8-17/h4-5,12,15-17H,2,6-11H2,1,3H3/t12-,15-,16-/m0/s1
InChIKeyIJYJOMRUTUHSII-RCBQFDQVSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate?
The IUPAC name of [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate (CID 11087250) is [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate.
What is the SMILES notation for [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate?
The canonical SMILES for [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate is C=C(COC(C)=O)C[C@H](C)C[C@@H]1CC=C[C@@H](CCO)O1.
What is the InChIKey of [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate?
The InChIKey is IJYJOMRUTUHSII-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(9-13(2)11-19-14(3)18)10-16-6-4-5-15(20-16)7-8-17/h4-5,12,15-17H,2,6-11H2,1,3H3/t12-,15-,16-/m0/s1.
What are the key properties of [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate?
[(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate has a molecular weight of 282.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[(2R,6R)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentyl] acetate is sourced from PubChem (CID 11087250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).