3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one

C13H18O6 — CID 174661135

IUPAC3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one
SMILESCOc1ccc(C(O)(C(C)=O)C(O)C(O)CO)cc1
InChIInChI=1S/C13H18O6/c1-8(15)13(18,12(17)11(16)7-14)9-3-5-10(19-2)6-4-9/h3-6,11-12,14,16-18H,7H2,1-2H3
InChIKeyYMPZVDOKPFNUIC-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.81
Rot. Bonds6

About 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one

3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one (PubChem CID 174661135) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one
PubChem CID174661135
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one
SMILESCOc1ccc(C(O)(C(C)=O)C(O)C(O)CO)cc1
InChIInChI=1S/C13H18O6/c1-8(15)13(18,12(17)11(16)7-14)9-3-5-10(19-2)6-4-9/h3-6,11-12,14,16-18H,7H2,1-2H3
InChIKeyYMPZVDOKPFNUIC-UHFFFAOYSA-N
XLogP-0.81
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
2-(hydroxymethyl)-2-(4-methoxyphenyl)propane-1,3-diol
CID 175668445
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
propan-2-yl 2,3-dihydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)propanoate
CID 53383617
(2S,3R,4R,5R)-4,6-bis[(2-fluoro-5-methoxyphenyl)methyl]-8-methylnon-8-ene-1,2,3,4,5,6-hexol
CID 141459514
2-ethyl-3-hydroxy-3-(4-methoxyphenyl)pentanoic acid
CID 62396819

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one (CID 174661135) is 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one is COc1ccc(C(O)(C(C)=O)C(O)C(O)CO)cc1.
What is the InChIKey of 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one?
The InChIKey is YMPZVDOKPFNUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-8(15)13(18,12(17)11(16)7-14)9-3-5-10(19-2)6-4-9/h3-6,11-12,14,16-18H,7H2,1-2H3.
What are the key properties of 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one?
3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one has a molecular weight of 270.28 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one is sourced from PubChem (CID 174661135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).