Bullatenone

HCID 100464

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Basic information

CAS: 493-71-0
Standard SMILES: CC1(C)OC(c2ccccc2)=CC1=O
InChIKey: LTRTYBNTZIFLOT-UHFFFAOYSA-N
Molecular formula: C12H12O2
Average molar mass: 188.22 g/mol
Monoisotopic mass: 188.08372962

Overview

from Lophomyrtus bullata; structure in first source

Names & identifiers

Preferred name: Bullatenone
IUPAC: 2,2-dimethyl-5-phenylfuran-3-one

Names & synonyms

Bullatenone3(2H)-Furanone, 2,2-dimethyl-5-phenyl-493-71-02,2-dimethyl-5-phenylfuran-3-oneZMN9QXH43SNSC-303729DTXSID40197761RefChem:121889DTXCID001202522,2-Dimethyl-5-phenyl-3(2H)-furanoneBULATENONENSC 303729

Show more names

2,2-dimethyl-5-phenylfuran-3(2H)-oneUNII-ZMN9QXH43SCHEMBL278715orb3024917SCHEMBL9875527LTRTYBNTZIFLOT-UHFFFAOYSA-NNSC303729TN10004

Database identifiers

CAS: 493-71-0
PubChem CID: 100464
DTXSID: DTXSID40197761
ChEMBL: CHEMBL278715
UNII: ZMN9QXH43S
Nikkaji: J11.773K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 270

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Compound notes

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