(3S)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde

HCID 636701

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Basic information

CAS: 127913-82-0
Standard SMILES: CCCCCCCCC/C=C/C(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@@H]2O
InChIKey: IPXWNHKZNHVKLL-NEQMZLFVSA-N
Molecular formula: C23H30O7
Average molar mass: 418.5 g/mol
Monoisotopic mass: 418.19915329

Overview

Xylaral is a hydroxybenzoic acid.

Names & identifiers

Preferred name: (3S)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
IUPAC: (3S)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde

Names & synonyms

Xylaral127913-82-0AC1LCSR4DTXSID10348384CHEBI:2064413,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzouran-4-carbaldehyde(3S)-3,5,7-Trihydroxy-1-oxo-6-[(4E)-3-oxotetradec-4-en-1-yl]-1,3-dihydro-2-benzofuran-4-carbaldehyde

Database identifiers

CAS: 127913-82-0
PubChem CID: 636701
DTXSID: DTXSID10348384
ChEBI: CHEBI:206441

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 121 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 13
Heavy atoms: 30
Formal charge: 0
Complexity: 602

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