2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H24O4 — CID 21301419

IUPAC2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C1C(=O)OC2CCC1C2
InChIInChI=1S/C18H24O4/c1-18(2,15-12-5-6-13(9-12)21-17(15)20)22-16(19)14-8-10-3-4-11(14)7-10/h3-4,10-15H,5-9H2,1-2H3
InChIKeyOWROSNVOPBUXCI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.86
Rot. Bonds3

About 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301419) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301419
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)C1C(=O)OC2CCC1C2
InChIInChI=1S/C18H24O4/c1-18(2,15-12-5-6-13(9-12)21-17(15)20)22-16(19)14-8-10-3-4-11(14)7-10/h3-4,10-15H,5-9H2,1-2H3
InChIKeyOWROSNVOPBUXCI-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301419) is 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(OC(=O)C1CC2C=CC1C2)C1C(=O)OC2CCC1C2.
What is the InChIKey of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OWROSNVOPBUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2,15-12-5-6-13(9-12)21-17(15)20)22-16(19)14-8-10-3-4-11(14)7-10/h3-4,10-15H,5-9H2,1-2H3.
What are the key properties of 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).