3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol

C8H12O3 — CID 14237489

IUPAC3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
SMILESOC1C=CC2(O)CCOC2C1
InChIInChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2
InChIKeySWUWGVKRMOEGEN-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.17
Rot. Bonds

About 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol

3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol (PubChem CID 14237489) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol.

Molecular Properties

Compound Name3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
PubChem CID14237489
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
SMILESOC1C=CC2(O)CCOC2C1
InChIInChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2
InChIKeySWUWGVKRMOEGEN-UHFFFAOYSA-N
XLogP-0.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
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 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
The IUPAC name of 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol (CID 14237489) is 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol.
What is the SMILES notation for 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
The canonical SMILES for 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol is OC1C=CC2(O)CCOC2C1.
What is the InChIKey of 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
The InChIKey is SWUWGVKRMOEGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2.
What are the key properties of 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol?
3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol has a molecular weight of 156.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol is sourced from PubChem (CID 14237489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).