1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one

C20H24O9 — CID 10525498

IUPAC1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one
SMILESCOc1ccc(C(C(=O)c2c(O)cc(OC)c(O)c2OC)C(OC)OC)cc1O
InChIInChI=1S/C20H24O9/c1-25-13-7-6-10(8-11(13)21)15(20(28-4)29-5)18(24)16-12(22)9-14(26-2)17(23)19(16)27-3/h6-9,15,20-23H,1-5H3
InChIKeyKCGXSKUZIHZPDQ-UHFFFAOYSA-N
MW408.40 g/mol
LogP2.41
Rot. Bonds9

About 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one

1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one (PubChem CID 10525498) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one.

Molecular Properties

Compound Name1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one
PubChem CID10525498
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one
SMILESCOc1ccc(C(C(=O)c2c(O)cc(OC)c(O)c2OC)C(OC)OC)cc1O
InChIInChI=1S/C20H24O9/c1-25-13-7-6-10(8-11(13)21)15(20(28-4)29-5)18(24)16-12(22)9-14(26-2)17(23)19(16)27-3/h6-9,15,20-23H,1-5H3
InChIKeyKCGXSKUZIHZPDQ-UHFFFAOYSA-N
XLogP2.41
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethoxy-2-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-1-one
CID 10249801
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 82116395
2-cyclopropyl-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 83838639
3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273
1-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 84693978
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
1-[6-hydroxy-3-methoxy-2,4-di(propan-2-yloxy)phenyl]ethanone
CID 15345468

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one?
The IUPAC name of 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one (CID 10525498) is 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one.
What is the SMILES notation for 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one?
The canonical SMILES for 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one is COc1ccc(C(C(=O)c2c(O)cc(OC)c(O)c2OC)C(OC)OC)cc1O.
What is the InChIKey of 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one?
The InChIKey is KCGXSKUZIHZPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O9/c1-25-13-7-6-10(8-11(13)21)15(20(28-4)29-5)18(24)16-12(22)9-14(26-2)17(23)19(16)27-3/h6-9,15,20-23H,1-5H3.
What are the key properties of 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one?
1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one has a molecular weight of 408.40 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-3,3-dimethoxypropan-1-one is sourced from PubChem (CID 10525498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).