(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one

C10H10O4 — CID 155818936

IUPAC(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one
SMILESCC[C@H]1OC(=O)c2c1ccc(O)c2O
InChIInChI=1S/C10H10O4/c1-2-7-5-3-4-6(11)9(12)8(5)10(13)14-7/h3-4,7,11-12H,2H2,1H3/t7-/m1/s1
InChIKeyDMJVRDSZDKSVDH-SSDOTTSWSA-N
MW194.19 g/mol
LogP1.72
Rot. Bonds1

About (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one

(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one (PubChem CID 155818936) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one
PubChem CID155818936
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one
SMILESCC[C@H]1OC(=O)c2c1ccc(O)c2O
InChIInChI=1S/C10H10O4/c1-2-7-5-3-4-6(11)9(12)8(5)10(13)14-7/h3-4,7,11-12H,2H2,1H3/t7-/m1/s1
InChIKeyDMJVRDSZDKSVDH-SSDOTTSWSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
3-ethyl-5,6-dihydroxy-3H-2-benzofuran-1-one
CID 162815666
1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 178142993
7-hydroxy-3-[(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 162853443
(3S)-7-hydroxy-3-[(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 162853444
3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
CID 141245869
7-(4,6-dimethoxypyrimidin-2-yl)oxy-3-ethyl-3H-2-benzofuran-1-one
CID 19927468
7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 163069913
(2R)-2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one
CID 5325922
(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
CID 166624717
4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one
CID 101242508

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one (CID 155818936) is (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one is CC[C@H]1OC(=O)c2c1ccc(O)c2O.
What is the InChIKey of (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one?
The InChIKey is DMJVRDSZDKSVDH-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-7-5-3-4-6(11)9(12)8(5)10(13)14-7/h3-4,7,11-12H,2H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one?
(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one has a molecular weight of 194.19 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 155818936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).