methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate

C13H22O4 — CID 135038309

IUPACmethyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate
SMILESC=CCC(O)C[C@H]1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C13H22O4/c1-3-5-10(14)8-11-6-4-7-12(17-11)9-13(15)16-2/h3,10-12,14H,1,4-9H2,2H3/t10?,11-,12-/m1/s1
InChIKeyYLGSNGSSVQXCCY-PQDIPPBSSA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate

methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate (PubChem CID 135038309) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate
PubChem CID135038309
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate
SMILESC=CCC(O)C[C@H]1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C13H22O4/c1-3-5-10(14)8-11-6-4-7-12(17-11)9-13(15)16-2/h3,10-12,14H,1,4-9H2,2H3/t10?,11-,12-/m1/s1
InChIKeyYLGSNGSSVQXCCY-PQDIPPBSSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate (CID 135038309) is methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate is C=CCC(O)C[C@H]1CCC[C@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate?
The InChIKey is YLGSNGSSVQXCCY-PQDIPPBSSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-10(14)8-11-6-4-7-12(17-11)9-13(15)16-2/h3,10-12,14H,1,4-9H2,2H3/t10?,11-,12-/m1/s1.
What are the key properties of methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate?
methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6R)-6-(2-hydroxypent-4-enyl)oxan-2-yl]acetate is sourced from PubChem (CID 135038309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).