6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C8H12O3 — CID 53342235

IUPAC6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CCC(O)CC12
InChIInChI=1S/C8H12O3/c9-6-2-1-5-4-11-8(10)7(5)3-6/h5-7,9H,1-4H2
InChIKeyJUWXVUUDMQADMC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds

About 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 53342235) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID53342235
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CCC(O)CC12
InChIInChI=1S/C8H12O3/c9-6-2-1-5-4-11-8(10)7(5)3-6/h5-7,9H,1-4H2
InChIKeyJUWXVUUDMQADMC-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 53342235) is 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1OCC2CCC(O)CC12.
What is the InChIKey of 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is JUWXVUUDMQADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-6-2-1-5-4-11-8(10)7(5)3-6/h5-7,9H,1-4H2.
What are the key properties of 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 53342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).