1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one

C12H16O6 — CID 14101406

IUPAC1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one
SMILESCCC(=O)c1c(O)c(OC)c(OC)c(O)c1OC
InChIInChI=1S/C12H16O6/c1-5-6(13)7-8(14)11(17-3)12(18-4)9(15)10(7)16-2/h14-15H,5H2,1-4H3
InChIKeySNTBLQNXKUJKDH-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.72
Rot. Bonds5

About 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one

1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one (PubChem CID 14101406) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one
PubChem CID14101406
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one
SMILESCCC(=O)c1c(O)c(OC)c(OC)c(O)c1OC
InChIInChI=1S/C12H16O6/c1-5-6(13)7-8(14)11(17-3)12(18-4)9(15)10(7)16-2/h14-15H,5H2,1-4H3
InChIKeySNTBLQNXKUJKDH-UHFFFAOYSA-N
XLogP1.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dihydroxy-3,4,5-trimethoxyphenyl)propan-1-one
CID 620679
1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-2-methoxyethanone
CID 14189512
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one
CID 91055642
2,4,6-trimethoxybenzene-1,3,5-triol
CID 102382483
1-(3-fluoro-2,6-dimethoxyphenyl)propan-1-one
CID 14850156
1-[2-hydroxy-4,5,6-trimethoxy-3-(methoxymethoxy)phenyl]ethanone
CID 168863304
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
CID 21138799
1-[3-[[3-acetyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 176755715
(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate
CID 23038369
1-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)propan-1-one
CID 164772507
1-(4-hydroxy-3-methoxy-2-methylphenyl)propan-1-one
CID 91750719

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one (CID 14101406) is 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one is CCC(=O)c1c(O)c(OC)c(OC)c(O)c1OC.
What is the InChIKey of 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one?
The InChIKey is SNTBLQNXKUJKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-6(13)7-8(14)11(17-3)12(18-4)9(15)10(7)16-2/h14-15H,5H2,1-4H3.
What are the key properties of 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one?
1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one has a molecular weight of 256.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 14101406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).