3a,4,5,6,7,7a-hexahydro-1-benzofuran

C8H12O — CID 13401477

IUPAC3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESC1=CC2CCCCC2O1
InChIInChI=1S/C8H12O/c1-2-4-8-7(3-1)5-6-9-8/h5-8H,1-4H2
InChIKeyJZWMFTXPPYWYDY-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.09
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-1-benzofuran

3a,4,5,6,7,7a-hexahydro-1-benzofuran (PubChem CID 13401477) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1-benzofuran
PubChem CID13401477
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESC1=CC2CCCCC2O1
InChIInChI=1S/C8H12O/c1-2-4-8-7(3-1)5-6-9-8/h5-8H,1-4H2
InChIKeyJZWMFTXPPYWYDY-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 3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1-benzofuran (CID 13401477) is 3a,4,5,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1-benzofuran is C1=CC2CCCCC2O1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is JZWMFTXPPYWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-4-8-7(3-1)5-6-9-8/h5-8H,1-4H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1-benzofuran?
3a,4,5,6,7,7a-hexahydro-1-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 3a,4,5,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 13401477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).