(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

C8H10O3 — CID 138113864

IUPAC(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESO=C1C=C[C@]2(O)CCO[C@H]2C1
InChIInChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8-/m0/s1
InChIKeyHSGPAWIMHOPPDA-YUMQZZPRSA-N
MW154.17 g/mol
LogP0.04
Rot. Bonds

About (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (PubChem CID 138113864) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
PubChem CID138113864
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESO=C1C=C[C@]2(O)CCO[C@H]2C1
InChIInChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8-/m0/s1
InChIKeyHSGPAWIMHOPPDA-YUMQZZPRSA-N
XLogP0.04
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 ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The IUPAC name of (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (CID 138113864) is (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The canonical SMILES for (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is O=C1C=C[C@]2(O)CCO[C@H]2C1.
What is the InChIKey of (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The InChIKey is HSGPAWIMHOPPDA-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8-/m0/s1.
What are the key properties of (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one has a molecular weight of 154.17 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is sourced from PubChem (CID 138113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).