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

C15H16O — CID 45358218

IUPAC5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCC1=CC2COCC2=CC1c1ccccc1
InChIInChI=1S/C15H16O/c1-11-7-13-9-16-10-14(13)8-15(11)12-5-3-2-4-6-12/h2-8,13,15H,9-10H2,1H3
InChIKeyIXFMZIUGSMQJCC-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.30
Rot. Bonds1

About 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 45358218) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID45358218
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCC1=CC2COCC2=CC1c1ccccc1
InChIInChI=1S/C15H16O/c1-11-7-13-9-16-10-14(13)8-15(11)12-5-3-2-4-6-12/h2-8,13,15H,9-10H2,1H3
InChIKeyIXFMZIUGSMQJCC-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.30
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 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 45358218) is 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is CC1=CC2COCC2=CC1c1ccccc1.
What is the InChIKey of 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is IXFMZIUGSMQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O/c1-11-7-13-9-16-10-14(13)8-15(11)12-5-3-2-4-6-12/h2-8,13,15H,9-10H2,1H3.
What are the key properties of 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 212.29 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 45358218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).