ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate

C11H18O4 — CID 147779184

IUPACethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate
SMILESCCOC(=O)C1CCC2OCCOC2C1
InChIInChI=1S/C11H18O4/c1-2-13-11(12)8-3-4-9-10(7-8)15-6-5-14-9/h8-10H,2-7H2,1H3
InChIKeyMXUYJWHTODTEJT-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.13
Rot. Bonds2

About ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate

ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate (PubChem CID 147779184) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate
PubChem CID147779184
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate
SMILESCCOC(=O)C1CCC2OCCOC2C1
InChIInChI=1S/C11H18O4/c1-2-13-11(12)8-3-4-9-10(7-8)15-6-5-14-9/h8-10H,2-7H2,1H3
InChIKeyMXUYJWHTODTEJT-UHFFFAOYSA-N
XLogP1.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate?
The IUPAC name of ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate (CID 147779184) is ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate.
What is the SMILES notation for ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate?
The canonical SMILES for ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate is CCOC(=O)C1CCC2OCCOC2C1.
What is the InChIKey of ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate?
The InChIKey is MXUYJWHTODTEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-13-11(12)8-3-4-9-10(7-8)15-6-5-14-9/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate?
ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate is sourced from PubChem (CID 147779184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).