4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione

C14H16O7 — CID 10076899

IUPAC4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
SMILESCCC1OC(C2C(=O)OC(=O)C2C)CC2C(=O)OC(=O)C12
InChIInChI=1S/C14H16O7/c1-3-7-10-6(12(16)21-14(10)18)4-8(19-7)9-5(2)11(15)20-13(9)17/h5-10H,3-4H2,1-2H3
InChIKeySBWKBGYKQVMJQI-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.21
Rot. Bonds2

About 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione

4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione (PubChem CID 10076899) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione.

Molecular Properties

Compound Name4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
PubChem CID10076899
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
SMILESCCC1OC(C2C(=O)OC(=O)C2C)CC2C(=O)OC(=O)C12
InChIInChI=1S/C14H16O7/c1-3-7-10-6(12(16)21-14(10)18)4-8(19-7)9-5(2)11(15)20-13(9)17/h5-10H,3-4H2,1-2H3
InChIKeySBWKBGYKQVMJQI-UHFFFAOYSA-N
XLogP0.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione?
The IUPAC name of 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione (CID 10076899) is 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione.
What is the SMILES notation for 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione?
The canonical SMILES for 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione is CCC1OC(C2C(=O)OC(=O)C2C)CC2C(=O)OC(=O)C12.
What is the InChIKey of 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione?
The InChIKey is SBWKBGYKQVMJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-3-7-10-6(12(16)21-14(10)18)4-8(19-7)9-5(2)11(15)20-13(9)17/h5-10H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione?
4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione has a molecular weight of 296.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione is sourced from PubChem (CID 10076899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).