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2-(2,6-Dimethoxy-4-(tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)phenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol

HCID 353908
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Basic information

CAS
97465-73-1
Standard SMILES
COc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)ccc1O
InChIKey
FITCDKVKQIBVRK-UHFFFAOYSA-N
Molecular formula
C32H38O12
Average molar mass
614.6 g/mol
Monoisotopic mass
614.23632664

Overview

Buddlenol C is a guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a primary alcohol, a polyphenol, a secondary alcohol, a furofuran, a dimethoxybenzene and a guaiacyl lignin. It is functionally related to a syringaresinol and a guaiacylglycerol.

Names & identifiers

Preferred name
2-(2,6-Dimethoxy-4-(tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)phenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol
IUPAC
2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
English name
2-[2,6-Dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol
Molecular formula
C32H38O12
Molecular weight
0

Names & synonyms

Buddlenol Cguaiacylglycerol beta-syringaresinol ether97465-73-1CHEBI:86635DTXSID2011004952-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol2-[2,6-Dimethoxy-4-[tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol2-(2,6-Dimethoxy-4-(tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)phenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol2-(4-(3-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxy-phenoxy)-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol2-(4-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol2-[4-[3-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diolRefChem:935361
Show more names
DTXCID001532206NSC603538G-b-S-r-Sbmse010110NSC-603538AC1L73A1SCHEMBL15172307SCHEMBL29709580

Database identifiers

CAS
97465-73-1
PubChem CID
353908
DTXSID
DTXSID201100495
ChEBI
CHEBI:86635
Nikkaji
J181.404D

Properties

Computed structural propertiesFilling in

XLogP
2.4
Topological polar surface area
155 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
12
Rotatable bonds
12
Heavy atoms
44
Formal charge
0
Complexity
852

Chemistry & industry

Additional notes

DefinitionChEBI: A guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana.

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