ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate

C13H22O4 — CID 50994256

IUPACethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate
SMILESCCCCC[C@H]1C=C[C@@H](CC(=O)OCC)OO1
InChIInChI=1S/C13H22O4/c1-3-5-6-7-11-8-9-12(17-16-11)10-13(14)15-4-2/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyGPOADLVEIRXWIZ-RYUDHWBXSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds7

About ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate

ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate (PubChem CID 50994256) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate
PubChem CID50994256
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate
SMILESCCCCC[C@H]1C=C[C@@H](CC(=O)OCC)OO1
InChIInChI=1S/C13H22O4/c1-3-5-6-7-11-8-9-12(17-16-11)10-13(14)15-4-2/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyGPOADLVEIRXWIZ-RYUDHWBXSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-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

Related Compounds

Chondrillin
CID 10884145
methyl 2-[(3S,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 11742429
methyl 2-[(3S,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 11729335
2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetic acid
CID 53318666
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl 2-[(3S,6S)-6-methoxy-6-pentadecyl-3H-1,2-dioxin-3-yl]acetate
CID 44585491
methyl 2-[(3S,6S)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 162965734
methyl 2-[(3R,6R)-6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate
CID 9975545
methyl 2-[(3S,6R)-6-[(E)-dodec-10-enyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 44585494
2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]ethyl acetate
CID 53319982
methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate
CID 85080354
1,2-Dioxin-3-acetic acid, 6-hexadecyl-3,6-dihydro-6-methoxy-, methyl ester
CID 2736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate (CID 50994256) is ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate is CCCCC[C@H]1C=C[C@@H](CC(=O)OCC)OO1.
What is the InChIKey of ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate?
The InChIKey is GPOADLVEIRXWIZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-7-11-8-9-12(17-16-11)10-13(14)15-4-2/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate?
ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate has a molecular weight of 242.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,6S)-6-pentyl-3,6-dihydro-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 50994256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).