2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one

C16H14O5 — CID 154123600

IUPAC2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
SMILESCOc1cc(O)cc2c1C(=O)C(O)(Cc1ccccc1)O2
InChIInChI=1S/C16H14O5/c1-20-12-7-11(17)8-13-14(12)15(18)16(19,21-13)9-10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3
InChIKeyVTWBWSBDQVHVRR-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.91
Rot. Bonds3

About 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one

2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one (PubChem CID 154123600) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
PubChem CID154123600
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
SMILESCOc1cc(O)cc2c1C(=O)C(O)(Cc1ccccc1)O2
InChIInChI=1S/C16H14O5/c1-20-12-7-11(17)8-13-14(12)15(18)16(19,21-13)9-10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3
InChIKeyVTWBWSBDQVHVRR-UHFFFAOYSA-N
XLogP1.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,4-dihydroxyphenyl)methyl]-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
CID 162894769
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
CID 10914018
(2R)-2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 163076721
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
CID 163017701
(2S,3R)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2-[(2R)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
CID 163104274
(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
CID 163017699
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-4-phenylbut-2-en-1-one
CID 46224960
5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102423082
(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal
CID 11293395
benzyl-(2,6-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)-bis(4-hydroxy-2,6-dimethoxyphenyl)phosphanium
CID 129152613

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one?
The IUPAC name of 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one (CID 154123600) is 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one.
What is the SMILES notation for 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one?
The canonical SMILES for 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one is COc1cc(O)cc2c1C(=O)C(O)(Cc1ccccc1)O2.
What is the InChIKey of 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one?
The InChIKey is VTWBWSBDQVHVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-20-12-7-11(17)8-13-14(12)15(18)16(19,21-13)9-10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3.
What are the key properties of 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one?
2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one has a molecular weight of 286.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 154123600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).