1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H28O6 — CID 18716717

IUPAC1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OCOC(C)OC(=O)C1CC2C=CC1C2)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C21H28O6/c1-12(26-20(22)18-9-14-3-5-16(18)7-14)24-11-25-13(2)27-21(23)19-10-15-4-6-17(19)8-15/h3-6,12-19H,7-11H2,1-2H3
InChIKeyGTVDWFZKYUYVAC-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.18
Rot. Bonds8

About 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18716717) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18716717
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OCOC(C)OC(=O)C1CC2C=CC1C2)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C21H28O6/c1-12(26-20(22)18-9-14-3-5-16(18)7-14)24-11-25-13(2)27-21(23)19-10-15-4-6-17(19)8-15/h3-6,12-19H,7-11H2,1-2H3
InChIKeyGTVDWFZKYUYVAC-UHFFFAOYSA-N
XLogP3.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18716717) is 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(OCOC(C)OC(=O)C1CC2C=CC1C2)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GTVDWFZKYUYVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-12(26-20(22)18-9-14-3-5-16(18)7-14)24-11-25-13(2)27-21(23)19-10-15-4-6-17(19)8-15/h3-6,12-19H,7-11H2,1-2H3.
What are the key properties of 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18716717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).