ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate

C13H22O5 — CID 53317377

IUPACethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@H]2O[C@H]21
InChIInChI=1S/C13H22O5/c1-3-5-6-7-9-12-13(16-12)10(18-17-9)8-11(14)15-4-2/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12-,13+/m0/s1
InChIKeyHIVLLLCMDGBGTC-JULQROHOSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate

ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 53317377) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID53317377
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@H]2O[C@H]21
InChIInChI=1S/C13H22O5/c1-3-5-6-7-9-12-13(16-12)10(18-17-9)8-11(14)15-4-2/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12-,13+/m0/s1
InChIKeyHIVLLLCMDGBGTC-JULQROHOSA-N
XLogP1.99
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

2-[2-(3-decyloxiran-2-yl)acetyl]oxyethyl 2-(3-decyloxiran-2-yl)acetate
CID 101288776
2-[2-(3-undecyloxiran-2-yl)acetyl]oxyethyl 2-(3-undecyloxiran-2-yl)acetate
CID 101288837
ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709
ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
CID 175480744
ethyl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288711
ethyl hexanoate;nickel(2+)
CID 162067155
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
undecyl 2-[3-(2-bromoethyl)oxiran-2-yl]acetate
CID 176570983
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
ethyl 2-[(3aR,4S,6S,6aR)-4-[[[(3aR,4R,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyldisulfanyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11203658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate (CID 53317377) is ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate is CCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@H]2O[C@H]21.
What is the InChIKey of ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is HIVLLLCMDGBGTC-JULQROHOSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-5-6-7-9-12-13(16-12)10(18-17-9)8-11(14)15-4-2/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12-,13+/m0/s1.
What are the key properties of ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate?
ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 258.31 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 53317377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).