3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C19H28O7 — CID 22974391

IUPAC3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1
InChIInChI=1S/C19H28O7/c1-5-23-11(4)25-18(21)16-13-7-14(10(3)9(13)2)17(16)19(22)26-12-6-15(20)24-8-12/h9-14,16-17H,5-8H2,1-4H3
InChIKeyPVKGYFQURBAMTR-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.93
Rot. Bonds6

About 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 22974391) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID22974391
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1
InChIInChI=1S/C19H28O7/c1-5-23-11(4)25-18(21)16-13-7-14(10(3)9(13)2)17(16)19(22)26-12-6-15(20)24-8-12/h9-14,16-17H,5-8H2,1-4H3
InChIKeyPVKGYFQURBAMTR-UHFFFAOYSA-N
XLogP1.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 22974391) is 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1.
What is the InChIKey of 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is PVKGYFQURBAMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-5-23-11(4)25-18(21)16-13-7-14(10(3)9(13)2)17(16)19(22)26-12-6-15(20)24-8-12/h9-14,16-17H,5-8H2,1-4H3.
What are the key properties of 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 22974391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).