8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one

C11H10O5 — CID 10376324

IUPAC8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
SMILES[14CH3]Oc1cc(O)c2c(=O)oc(CO)cc2c1
InChIInChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3/i1+2
InChIKeyCAWNOJXNAUEIGB-NJFSPNSNSA-N
MW224.19 g/mol
LogP1.00
Rot. Bonds2

About 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one

8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one (PubChem CID 10376324) has the molecular formula C11H10O5 and a molecular weight of 224.19 g/mol. Its IUPAC name is 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
PubChem CID10376324
Molecular FormulaC11H10O5
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
SMILES[14CH3]Oc1cc(O)c2c(=O)oc(CO)cc2c1
InChIInChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3/i1+2
InChIKeyCAWNOJXNAUEIGB-NJFSPNSNSA-N
XLogP1.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
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6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
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tert-butyl 2-[3-(hydroxymethyl)-6-methoxy-1-oxoisochromen-8-yl]oxyacetate
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8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
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3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
CID 72947237
3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
CID 146116190
6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one
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4-[[2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]phenol
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6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
CID 56657020

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one?
The IUPAC name of 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one (CID 10376324) is 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one.
What is the SMILES notation for 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one?
The canonical SMILES for 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one is [14CH3]Oc1cc(O)c2c(=O)oc(CO)cc2c1.
What is the InChIKey of 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one?
The InChIKey is CAWNOJXNAUEIGB-NJFSPNSNSA-N. The full InChI is InChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3/i1+2.
What are the key properties of 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one?
8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one has a molecular weight of 224.19 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one is sourced from PubChem (CID 10376324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).