methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

C13H22O3 — CID 11075117

IUPACmethyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCCCCC[C@@]12O[C@@H]1CC[C@@H]2CC(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-8-13-10(9-12(14)15-2)6-7-11(13)16-13/h10-11H,3-9H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyWXTPXTZKDKYZFZ-WZRBSPASSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 11075117) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID11075117
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCCCCC[C@@]12O[C@@H]1CC[C@@H]2CC(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-8-13-10(9-12(14)15-2)6-7-11(13)16-13/h10-11H,3-9H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyWXTPXTZKDKYZFZ-WZRBSPASSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-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-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (CID 11075117) is methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is CCCCC[C@@]12O[C@@H]1CC[C@@H]2CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is WXTPXTZKDKYZFZ-WZRBSPASSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-8-13-10(9-12(14)15-2)6-7-11(13)16-13/h10-11H,3-9H2,1-2H3/t10-,11-,13+/m1/s1.
What are the key properties of methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,5R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 11075117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).