5-Hydroxy-4-(4-methoxybenzyloxy)-2,6,6-trimethyl-2-cyclohepten-1-one

HCID 22922331

Notes Reactions

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Basic information

CAS: 149897-44-9
Standard SMILES: COc1ccc(COC2C=C(C)C(=O)CC(C)(C)C2O)cc1
InChIKey: VVMMBQMHKPHQTQ-UHFFFAOYSA-N
Molecular formula: C18H24O4
Average molar mass: 304.4 g/mol
Monoisotopic mass: 304.16745924

Names & identifiers

Preferred name: 5-Hydroxy-4-(4-methoxybenzyloxy)-2,6,6-trimethyl-2-cyclohepten-1-one
IUPAC: 5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one

Names & synonyms

SCHEMBL8888417VVMMBQMHKPHQTQ-UHFFFAOYSA-NDTXSID8011457165-hydroxy-4-(4-methoxybenzyloxy)-2,6,6-trimethyl-2-cyclohepten-1-one149897-44-95-Hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethyl-2-cyclohepten-1-one5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one

Database identifiers

CAS: 149897-44-9
PubChem CID: 22922331
DTXSID: DTXSID801145716

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 419

Related reactions

2 records

New reaction record

HRID 289734As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 2258500As productuspto-grants-1997_08

Compound notes

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