(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H16O4 — CID 59711428

IUPAC(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1C(=O)OC2C=CCC21)C1CC2C=CC1C2
InChIInChI=1S/C15H16O4/c16-14(11-7-8-4-5-9(11)6-8)19-13-10-2-1-3-12(10)18-15(13)17/h1,3-5,8-13H,2,6-7H2
InChIKeyNDJHNPWDMNKBHP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.61
Rot. Bonds2

About (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59711428) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59711428
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1C(=O)OC2C=CCC21)C1CC2C=CC1C2
InChIInChI=1S/C15H16O4/c16-14(11-7-8-4-5-9(11)6-8)19-13-10-2-1-3-12(10)18-15(13)17/h1,3-5,8-13H,2,6-7H2
InChIKeyNDJHNPWDMNKBHP-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.61
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-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59711428) is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1C(=O)OC2C=CCC21)C1CC2C=CC1C2.
What is the InChIKey of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NDJHNPWDMNKBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c16-14(11-7-8-4-5-9(11)6-8)19-13-10-2-1-3-12(10)18-15(13)17/h1,3-5,8-13H,2,6-7H2.
What are the key properties of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).