(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one

C9H8O3 — CID 124584192

IUPAC(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)Oc2c(O)cccc21
InChIInChI=1S/C9H8O3/c1-5-6-3-2-4-7(10)8(6)12-9(5)11/h2-5,10H,1H3/t5-/m1/s1
InChIKeyLHCCITWZPUBHSP-RXMQYKEDSA-N
MW164.16 g/mol
LogP1.41
Rot. Bonds

About (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one

(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one (PubChem CID 124584192) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
PubChem CID124584192
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)Oc2c(O)cccc21
InChIInChI=1S/C9H8O3/c1-5-6-3-2-4-7(10)8(6)12-9(5)11/h2-5,10H,1H3/t5-/m1/s1
InChIKeyLHCCITWZPUBHSP-RXMQYKEDSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one?
The IUPAC name of (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one (CID 124584192) is (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one?
The canonical SMILES for (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one is C[C@H]1C(=O)Oc2c(O)cccc21.
What is the InChIKey of (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one?
The InChIKey is LHCCITWZPUBHSP-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H8O3/c1-5-6-3-2-4-7(10)8(6)12-9(5)11/h2-5,10H,1H3/t5-/m1/s1.
What are the key properties of (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one?
(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one has a molecular weight of 164.16 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 124584192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).