ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate

C10H16O4 — CID 67064895

IUPACethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate
SMILESCCOC(=O)C1CCC2OCCOC21
InChIInChI=1S/C10H16O4/c1-2-12-10(11)7-3-4-8-9(7)14-6-5-13-8/h7-9H,2-6H2,1H3
InChIKeyVPFCTZHTPVOYAB-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.74
Rot. Bonds2

About ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate

ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate (PubChem CID 67064895) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate
PubChem CID67064895
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate
SMILESCCOC(=O)C1CCC2OCCOC21
InChIInChI=1S/C10H16O4/c1-2-12-10(11)7-3-4-8-9(7)14-6-5-13-8/h7-9H,2-6H2,1H3
InChIKeyVPFCTZHTPVOYAB-UHFFFAOYSA-N
XLogP0.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate?
The IUPAC name of ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate (CID 67064895) is ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate.
What is the SMILES notation for ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate?
The canonical SMILES for ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate is CCOC(=O)C1CCC2OCCOC21.
What is the InChIKey of ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate?
The InChIKey is VPFCTZHTPVOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-12-10(11)7-3-4-8-9(7)14-6-5-13-8/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate?
ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxine-5-carboxylate is sourced from PubChem (CID 67064895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).