6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

C14H14O — CID 45358217

IUPAC6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC1=CC(c2ccccc2)C=C2COCC12
InChIInChI=1S/C14H14O/c1-2-4-11(5-3-1)12-6-7-13-9-15-10-14(13)8-12/h1-8,12-13H,9-10H2
InChIKeyGVPCGIWSCNTQAB-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.91
Rot. Bonds1

About 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 45358217) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID45358217
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC1=CC(c2ccccc2)C=C2COCC12
InChIInChI=1S/C14H14O/c1-2-4-11(5-3-1)12-6-7-13-9-15-10-14(13)8-12/h1-8,12-13H,9-10H2
InChIKeyGVPCGIWSCNTQAB-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 45358217) is 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is C1=CC(c2ccccc2)C=C2COCC12.
What is the InChIKey of 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is GVPCGIWSCNTQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-2-4-11(5-3-1)12-6-7-13-9-15-10-14(13)8-12/h1-8,12-13H,9-10H2.
What are the key properties of 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 198.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 45358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).