5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C14H22O2 — CID 174198875

IUPAC5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC1COC2C(C1)C2C1CCC2OCCC2C1
InChIInChI=1S/C14H22O2/c1-2-11-13(14(11)16-6-1)10-3-4-12-9(8-10)5-7-15-12/h9-14H,1-8H2
InChIKeyBXAUWWJQWIKJDS-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.62
Rot. Bonds1

About 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 174198875) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID174198875
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC1COC2C(C1)C2C1CCC2OCCC2C1
InChIInChI=1S/C14H22O2/c1-2-11-13(14(11)16-6-1)10-3-4-12-9(8-10)5-7-15-12/h9-14H,1-8H2
InChIKeyBXAUWWJQWIKJDS-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran with MolForge

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Related Compounds

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CID 102488279
3,10-dioxatricyclo[7.3.1.02,7]tridecane
CID 169492968
2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl)-2,5-dimethylthiolan-3-yl]propane-1,1-diol
CID 123204596
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216
(1S,6R)-2-oxabicyclo[4.2.0]octan-7-amine
CID 136589254
(4aR,5S,7aS)-5-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran
CID 100959925
(1S,6S,7S)-2-oxabicyclo[4.2.0]octan-7-amine
CID 97308025
2-oxabicyclo[4.2.0]octan-7-ylmethanol
CID 84716262
(3aS,5S,6aS)-5-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 58853131
2,3,3a,4,5,7,8,8a-octahydrofuro[2,3-d]oxepine
CID 118209812
2-oxabicyclo[4.1.0]heptan-7-amine;hydrochloride
CID 119031067
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 174198875) is 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is C1COC2C(C1)C2C1CCC2OCCC2C1.
What is the InChIKey of 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is BXAUWWJQWIKJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-11-13(14(11)16-6-1)10-3-4-12-9(8-10)5-7-15-12/h9-14H,1-8H2.
What are the key properties of 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 222.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxabicyclo[4.1.0]heptan-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 174198875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).