(3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C8H10O3 — CID 147436400

IUPAC(3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](O)C2CC=CCC12
InChIInChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-7,9H,3-4H2/t5?,6?,7-/m0/s1
InChIKeyDVJBXMNLZCXFEU-AHXFUIDQSA-N
MW154.17 g/mol
LogP0.44
Rot. Bonds

About (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 147436400) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID147436400
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](O)C2CC=CCC12
InChIInChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-7,9H,3-4H2/t5?,6?,7-/m0/s1
InChIKeyDVJBXMNLZCXFEU-AHXFUIDQSA-N
XLogP0.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 147436400) is (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is O=C1O[C@H](O)C2CC=CCC12.
What is the InChIKey of (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is DVJBXMNLZCXFEU-AHXFUIDQSA-N. The full InChI is InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-7,9H,3-4H2/t5?,6?,7-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 154.17 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 147436400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).