[3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C28H34O6 — CID 21023050

IUPAC[3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C28H34O6/c29-26(23-10-16-1-4-20(23)7-16)32-13-19(14-33-27(30)24-11-17-2-5-21(24)8-17)15-34-28(31)25-12-18-3-6-22(25)9-18/h1-6,16-25H,7-15H2
InChIKeyMQVMFOZKCPUZJB-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.87
Rot. Bonds9

About [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21023050) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21023050
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name[3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
InChIInChI=1S/C28H34O6/c29-26(23-10-16-1-4-20(23)7-16)32-13-19(14-33-27(30)24-11-17-2-5-21(24)8-17)15-34-28(31)25-12-18-3-6-22(25)9-18/h1-6,16-25H,7-15H2
InChIKeyMQVMFOZKCPUZJB-UHFFFAOYSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21023050) is [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(COC(=O)C1CC2C=CC1C2)COC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2.
What is the InChIKey of [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MQVMFOZKCPUZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c29-26(23-10-16-1-4-20(23)7-16)32-13-19(14-33-27(30)24-11-17-2-5-21(24)8-17)15-34-28(31)25-12-18-3-6-22(25)9-18/h1-6,16-25H,7-15H2.
What are the key properties of [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxymethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).