3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C20H22O5 — CID 3367701

IUPAC3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCOC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H22O5/c1-2-10-24-19(22)17-14-8-9-15(11-14)18(17)20(23)25-12-16(21)13-6-4-3-5-7-13/h3-9,14-15,17-18H,2,10-12H2,1H3
InChIKeyNYFTUQKVWQQNEP-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.80
Rot. Bonds7

About 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 3367701) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID3367701
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCOC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C20H22O5/c1-2-10-24-19(22)17-14-8-9-15(11-14)18(17)20(23)25-12-16(21)13-6-4-3-5-7-13/h3-9,14-15,17-18H,2,10-12H2,1H3
InChIKeyNYFTUQKVWQQNEP-UHFFFAOYSA-N
XLogP2.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 3367701) is 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCOC(=O)C1C2C=CC(C2)C1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is NYFTUQKVWQQNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-2-10-24-19(22)17-14-8-9-15(11-14)18(17)20(23)25-12-16(21)13-6-4-3-5-7-13/h3-9,14-15,17-18H,2,10-12H2,1H3.
What are the key properties of 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-phenacyl 2-O-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 3367701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).