1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol

C8H12O3 — CID 139468038

IUPAC1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol
SMILESOC1OC(O)C2CCCC=C12
InChIInChI=1S/C8H12O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6-10H,1-2,4H2
InChIKeyZIPRIQKMBAFNLG-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.38
Rot. Bonds

About 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol

1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol (PubChem CID 139468038) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol.

Molecular Properties

Compound Name1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol
PubChem CID139468038
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol
SMILESOC1OC(O)C2CCCC=C12
InChIInChI=1S/C8H12O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6-10H,1-2,4H2
InChIKeyZIPRIQKMBAFNLG-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
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 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol?
The IUPAC name of 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol (CID 139468038) is 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol.
What is the SMILES notation for 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol?
The canonical SMILES for 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol is OC1OC(O)C2CCCC=C12.
What is the InChIKey of 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol?
The InChIKey is ZIPRIQKMBAFNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6-10H,1-2,4H2.
What are the key properties of 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol?
1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol has a molecular weight of 156.18 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6-hexahydro-2-benzofuran-1,3-diol is sourced from PubChem (CID 139468038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).