(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one

C15H12O5 — CID 162869427

IUPAC(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
SMILESCc1cc(O)c2c(c1)[C@H](c1c(O)cccc1O)OC2=O
InChIInChI=1S/C15H12O5/c1-7-5-8-12(11(18)6-7)15(19)20-14(8)13-9(16)3-2-4-10(13)17/h2-6,14,16-18H,1H3/t14-/m1/s1
InChIKeyAXNRJZYZYVZLFZ-CQSZACIVSA-N
MW272.26 g/mol
LogP2.37
Rot. Bonds1

About (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one

(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one (PubChem CID 162869427) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
PubChem CID162869427
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one
SMILESCc1cc(O)c2c(c1)[C@H](c1c(O)cccc1O)OC2=O
InChIInChI=1S/C15H12O5/c1-7-5-8-12(11(18)6-7)15(19)20-14(8)13-9(16)3-2-4-10(13)17/h2-6,14,16-18H,1H3/t14-/m1/s1
InChIKeyAXNRJZYZYVZLFZ-CQSZACIVSA-N
XLogP2.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dihydroxybenzoic acid
CID 162964656
2-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethyl-4H-chromen-3-one
CID 175369742
2-(2,6-dimethylphenyl)-5-methylbenzene-1,3-diol
CID 101299108
(10R)-10-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one
CID 162887105
5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione
CID 14263494
(8aR,9S,12aS)-4,6,9,10-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-8,9,10,12a-tetrahydroindeno[1,2-a]anthracene-5,13-dione
CID 155934531
1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one
CID 42625152
3-(2,6-dihydroxy-4-propan-2-ylphenyl)-3H-2-benzofuran-1-one
CID 71813885
(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
CID 139587365
3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54720974
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 85100035

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one (CID 162869427) is (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one is Cc1cc(O)c2c(c1)[C@H](c1c(O)cccc1O)OC2=O.
What is the InChIKey of (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one?
The InChIKey is AXNRJZYZYVZLFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12O5/c1-7-5-8-12(11(18)6-7)15(19)20-14(8)13-9(16)3-2-4-10(13)17/h2-6,14,16-18H,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one?
(3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one has a molecular weight of 272.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,6-dihydroxyphenyl)-7-hydroxy-5-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 162869427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).