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

C8H10O — CID 90881271

IUPAC1,3,3a,6-tetrahydro-2-benzofuran
SMILESC1=CC2COCC2=CC1
InChIInChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1,3-4,7H,2,5-6H2
InChIKeyFMPCWPCQBQXJKO-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.52
Rot. Bonds

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

1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 90881271) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID90881271
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name1,3,3a,6-tetrahydro-2-benzofuran
SMILESC1=CC2COCC2=CC1
InChIInChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1,3-4,7H,2,5-6H2
InChIKeyFMPCWPCQBQXJKO-UHFFFAOYSA-N
XLogP1.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3,4,7-Tetrahydroisobenzofuran
CID 155934692
3-Ethyl-3,6-dihydro-2H-pyran
CID 13166770
Tetrahydroisobenzofuran
CID 22708525
Dihydrocyclopenta(C)pyrane
CID 67724778
1,3,4a,5,7,7a-Hexahydrofuro[3,4-f][2]benzofuran
CID 10702165
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 10725397
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11116125
6-(Prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
CID 11332995
8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11768749
(3aS,4Z,6S,7Z,9E)-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 16106066
6-Methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 23624501
(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 100935807

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of 1,3,3a,6-tetrahydro-2-benzofuran (CID 90881271) is 1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for 1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for 1,3,3a,6-tetrahydro-2-benzofuran is C1=CC2COCC2=CC1.
What is the InChIKey of 1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is FMPCWPCQBQXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1,3-4,7H,2,5-6H2.
What are the key properties of 1,3,3a,6-tetrahydro-2-benzofuran?
1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 122.17 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 90881271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).