7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate

C22H24O5 — CID 11837824

IUPAC7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
SMILESCCCOC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H24O5/c1-2-10-26-21(24)19-14-8-9-15(17-11-16(14)17)20(19)22(25)27-12-18(23)13-6-4-3-5-7-13/h3-9,14-17,19-20H,2,10-12H2,1H3
InChIKeyQKASEKZXZDTUAA-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.05
Rot. Bonds7

About 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate

7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate (PubChem CID 11837824) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate.

Molecular Properties

Compound Name7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
PubChem CID11837824
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
SMILESCCCOC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H24O5/c1-2-10-26-21(24)19-14-8-9-15(17-11-16(14)17)20(19)22(25)27-12-18(23)13-6-4-3-5-7-13/h3-9,14-17,19-20H,2,10-12H2,1H3
InChIKeyQKASEKZXZDTUAA-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.05
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 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The IUPAC name of 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate (CID 11837824) is 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate.
What is the SMILES notation for 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The canonical SMILES for 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate is CCCOC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
The InChIKey is QKASEKZXZDTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-2-10-26-21(24)19-14-8-9-15(17-11-16(14)17)20(19)22(25)27-12-18(23)13-6-4-3-5-7-13/h3-9,14-17,19-20H,2,10-12H2,1H3.
What are the key properties of 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate?
7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-phenacyl 6-O-propyl tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate is sourced from PubChem (CID 11837824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).