bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H22O6 — CID 22023862

IUPACbis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OC1CCCO1)C1C2C=CC(C2)C1C(=O)OC1CCCO1
InChIInChI=1S/C17H22O6/c18-16(22-12-3-1-7-20-12)14-10-5-6-11(9-10)15(14)17(19)23-13-4-2-8-21-13/h5-6,10-15H,1-4,7-9H2
InChIKeyWZXCMTQKHYJYTM-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.78
Rot. Bonds4

About bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 22023862) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID22023862
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namebis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OC1CCCO1)C1C2C=CC(C2)C1C(=O)OC1CCCO1
InChIInChI=1S/C17H22O6/c18-16(22-12-3-1-7-20-12)14-10-5-6-11(9-10)15(14)17(19)23-13-4-2-8-21-13/h5-6,10-15H,1-4,7-9H2
InChIKeyWZXCMTQKHYJYTM-UHFFFAOYSA-N
XLogP1.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5R,6R,7S)-5-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155522202
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
diethyl (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10955607
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, dibutyl ester
CID 249582
3-O-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 250473
5-Methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 13310800
diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10944474
rel-2,3-Diethyl (1R,2S,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11096659
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
CID 139057955
[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
CID 10536337
diethyl (1S,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11064450
diethyl (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102132678

Frequently Asked Questions

What is the IUPAC name of bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 22023862) is bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OC1CCCO1)C1C2C=CC(C2)C1C(=O)OC1CCCO1.
What is the InChIKey of bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is WZXCMTQKHYJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c18-16(22-12-3-1-7-20-12)14-10-5-6-11(9-10)15(14)17(19)23-13-4-2-8-21-13/h5-6,10-15H,1-4,7-9H2.
What are the key properties of bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 22023862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).