1,4,5,6,7,7a-hexahydro-2-benzofuran

C8H12O — CID 165005111

IUPAC1,4,5,6,7,7a-hexahydro-2-benzofuran
SMILESC1=C2CCCCC2CO1
InChIInChI=1S/C8H12O/c1-2-4-8-6-9-5-7(8)3-1/h5,8H,1-4,6H2
InChIKeyYJLQXEMSLCASCW-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.09
Rot. Bonds

About 1,4,5,6,7,7a-hexahydro-2-benzofuran

1,4,5,6,7,7a-hexahydro-2-benzofuran (PubChem CID 165005111) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1,4,5,6,7,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name1,4,5,6,7,7a-hexahydro-2-benzofuran
PubChem CID165005111
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1,4,5,6,7,7a-hexahydro-2-benzofuran
SMILESC1=C2CCCCC2CO1
InChIInChI=1S/C8H12O/c1-2-4-8-6-9-5-7(8)3-1/h5,8H,1-4,6H2
InChIKeyYJLQXEMSLCASCW-UHFFFAOYSA-N
XLogP2.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,7a-hexahydro-2-benzofuran?
The IUPAC name of 1,4,5,6,7,7a-hexahydro-2-benzofuran (CID 165005111) is 1,4,5,6,7,7a-hexahydro-2-benzofuran.
What is the SMILES notation for 1,4,5,6,7,7a-hexahydro-2-benzofuran?
The canonical SMILES for 1,4,5,6,7,7a-hexahydro-2-benzofuran is C1=C2CCCCC2CO1.
What is the InChIKey of 1,4,5,6,7,7a-hexahydro-2-benzofuran?
The InChIKey is YJLQXEMSLCASCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-4-8-6-9-5-7(8)3-1/h5,8H,1-4,6H2.
What are the key properties of 1,4,5,6,7,7a-hexahydro-2-benzofuran?
1,4,5,6,7,7a-hexahydro-2-benzofuran has a molecular weight of 124.18 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 165005111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).