3-[(Bicyclo[2.2.1]hept-5-en-2-yl)(hydroxy)methyl]oxolan-2-one

HCID 18345689

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 398488-19-2
Standard SMILES: O=C1OCCC1C(O)C1CC2C=CC1C2
InChIKey: JEXQCIKRGPMVQW-UHFFFAOYSA-N
Molecular formula: C12H16O3
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.10994437

Names & identifiers

Preferred name: 3-[(Bicyclo[2.2.1]hept-5-en-2-yl)(hydroxy)methyl]oxolan-2-one
IUPAC: 3-[2-bicyclo[2.2.1]hept-5-enyl(hydroxy)methyl]oxolan-2-one

Names & synonyms

398488-19-2SCHEMBL7119984DTXSID50592960JEXQCIKRGPMVQW-UHFFFAOYSA-N3-[(Bicyclo[2.2.1]hept-5-en-2-yl)(hydroxy)methyl]oxolan-2-onealpha-[hydroxy(5-norbornen-2-yl)methyl]-gamma-butyrolactone

Database identifiers

CAS: 398488-19-2
PubChem CID: 18345689
DTXSID: DTXSID50592960

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 310

Related reactions

7 records

New reaction record

HRID 185338As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 302726As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 431414As productuspto-grants-2003_12

HRID 431415As reactantuspto-grants-2003_12

HRID 1208886As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2301693As productuspto-grants-2002_12

HRID 2301694As reactantuspto-grants-2002_12

Compound notes

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