(6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

C8H10O3 — CID 11423705

IUPAC(6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESO=C1C=C2CC[C@@H](O)C[C@@H]2O1
InChIInChI=1S/C8H10O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h3,6-7,9H,1-2,4H2/t6-,7+/m1/s1
InChIKeyHVKUASSSTFDQDK-RQJHMYQMSA-N
MW154.16 g/mol
LogP0.38
Rot. Bonds

About (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

(6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (PubChem CID 11423705) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
PubChem CID11423705
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESO=C1C=C2CC[C@@H](O)C[C@@H]2O1
InChIInChI=1S/C8H10O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h3,6-7,9H,1-2,4H2/t6-,7+/m1/s1
InChIKeyHVKUASSSTFDQDK-RQJHMYQMSA-N
XLogP0.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The IUPAC name of (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (CID 11423705) is (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.
What is the SMILES notation for (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The canonical SMILES for (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is O=C1C=C2CC[C@@H](O)C[C@@H]2O1.
What is the InChIKey of (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The InChIKey is HVKUASSSTFDQDK-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H10O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h3,6-7,9H,1-2,4H2/t6-,7+/m1/s1.
What are the key properties of (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
(6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is sourced from PubChem (CID 11423705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).