(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one

C9H8O4 — CID 135372257

IUPAC(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cccc2c1[C@@H](O)OC2=O
InChIInChI=1S/C9H8O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2-4,9,11H,1H3/t9-/m0/s1
InChIKeyDAOVSXMJHQYNPT-VIFPVBQESA-N
MW180.16 g/mol
LogP0.86
Rot. Bonds1

About (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one

(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one (PubChem CID 135372257) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one
PubChem CID135372257
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cccc2c1[C@@H](O)OC2=O
InChIInChI=1S/C9H8O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2-4,9,11H,1H3/t9-/m0/s1
InChIKeyDAOVSXMJHQYNPT-VIFPVBQESA-N
XLogP0.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one (CID 135372257) is (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one is COc1cccc2c1[C@@H](O)OC2=O.
What is the InChIKey of (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one?
The InChIKey is DAOVSXMJHQYNPT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H8O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2-4,9,11H,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one?
(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one has a molecular weight of 180.16 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 135372257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).