4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

C12H16O5 — CID 121003848

IUPAC4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C2=CCCO2)C1=O
InChIInChI=1S/C12H16O5/c1-3-15-9-10(13)12(14,11(9)16-4-2)8-6-5-7-17-8/h6,14H,3-5,7H2,1-2H3
InChIKeyBYHGTMNYQGYESW-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.89
Rot. Bonds5

About 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (PubChem CID 121003848) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
PubChem CID121003848
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C2=CCCO2)C1=O
InChIInChI=1S/C12H16O5/c1-3-15-9-10(13)12(14,11(9)16-4-2)8-6-5-7-17-8/h6,14H,3-5,7H2,1-2H3
InChIKeyBYHGTMNYQGYESW-UHFFFAOYSA-N
XLogP0.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (CID 121003848) is 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is CCOC1=C(OCC)C(O)(C2=CCCO2)C1=O.
What is the InChIKey of 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The InChIKey is BYHGTMNYQGYESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-15-9-10(13)12(14,11(9)16-4-2)8-6-5-7-17-8/h6,14H,3-5,7H2,1-2H3.
What are the key properties of 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one has a molecular weight of 240.25 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydrofuran-5-yl)-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 121003848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).