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

C16H20O4 — CID 21301425

IUPAC(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1C(=O)OC2CCC1C2)C1CC2C=CC1C2
InChIInChI=1S/C16H20O4/c17-15(13-6-9-1-2-10(13)5-9)19-8-14-11-3-4-12(7-11)20-16(14)18/h1-2,9-14H,3-8H2
InChIKeyDRVJFXIXTOZRNK-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.08
Rot. Bonds3

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

(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301425) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301425
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1C(=O)OC2CCC1C2)C1CC2C=CC1C2
InChIInChI=1S/C16H20O4/c17-15(13-6-9-1-2-10(13)5-9)19-8-14-11-3-4-12(7-11)20-16(14)18/h1-2,9-14H,3-8H2
InChIKeyDRVJFXIXTOZRNK-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.08
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 (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301425) is (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC1C(=O)OC2CCC1C2)C1CC2C=CC1C2.
What is the InChIKey of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DRVJFXIXTOZRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(13-6-9-1-2-10(13)5-9)19-8-14-11-3-4-12(7-11)20-16(14)18/h1-2,9-14H,3-8H2.
What are the key properties of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).