6-[hydroxy(methoxy)methyl]-4H-chromen-3-one

C11H12O4 — CID 139371512

IUPAC6-[hydroxy(methoxy)methyl]-4H-chromen-3-one
SMILESCOC(O)c1ccc2c(c1)CC(=O)CO2
InChIInChI=1S/C11H12O4/c1-14-11(13)7-2-3-10-8(4-7)5-9(12)6-15-10/h2-4,11,13H,5-6H2,1H3
InChIKeyBDKYEIORBYUIQQ-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.83
Rot. Bonds2

About 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one

6-[hydroxy(methoxy)methyl]-4H-chromen-3-one (PubChem CID 139371512) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one.

Molecular Properties

Compound Name6-[hydroxy(methoxy)methyl]-4H-chromen-3-one
PubChem CID139371512
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name6-[hydroxy(methoxy)methyl]-4H-chromen-3-one
SMILESCOC(O)c1ccc2c(c1)CC(=O)CO2
InChIInChI=1S/C11H12O4/c1-14-11(13)7-2-3-10-8(4-7)5-9(12)6-15-10/h2-4,11,13H,5-6H2,1H3
InChIKeyBDKYEIORBYUIQQ-UHFFFAOYSA-N
XLogP0.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-propan-2-yl-4H-chromen-3-one
CID 82603351
6-(3-oxobutan-2-yl)-4H-chromen-3-one
CID 58541020
sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
CID 159129207
6-(2-methylpropyl)-4H-chromen-3-one
CID 159015525
6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one
CID 158563399
6-[4-[(R)-(3-methoxyphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one
CID 161120647
1-(2,3-dihydro-1-benzofuran-5-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914533
6-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-4H-chromen-3-one
CID 58514150
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyethanol
CID 79567949
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyacetaldehyde
CID 130690343
methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
CID 139023814

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one?
The IUPAC name of 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one (CID 139371512) is 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one.
What is the SMILES notation for 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one?
The canonical SMILES for 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one is COC(O)c1ccc2c(c1)CC(=O)CO2.
What is the InChIKey of 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one?
The InChIKey is BDKYEIORBYUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-11(13)7-2-3-10-8(4-7)5-9(12)6-15-10/h2-4,11,13H,5-6H2,1H3.
What are the key properties of 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one?
6-[hydroxy(methoxy)methyl]-4H-chromen-3-one has a molecular weight of 208.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(methoxy)methyl]-4H-chromen-3-one is sourced from PubChem (CID 139371512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).