3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H28O7 — CID 90927848

IUPAC3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H20O4.C6H8O3/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16;1-3-4(2)6(8)9-5(3)7/h7-12H,3-6H2,1-2H3;3-4H,1-2H3
InChIKeyGTSRAUZVKMHNJO-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.12
Rot. Bonds2

About 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90927848) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90927848
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H20O4.C6H8O3/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16;1-3-4(2)6(8)9-5(3)7/h7-12H,3-6H2,1-2H3;3-4H,1-2H3
InChIKeyGTSRAUZVKMHNJO-UHFFFAOYSA-N
XLogP2.12
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 90927848) is 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C.
What is the InChIKey of 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GTSRAUZVKMHNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C6H8O3/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16;1-3-4(2)6(8)9-5(3)7/h7-12H,3-6H2,1-2H3;3-4H,1-2H3.
What are the key properties of 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90927848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).