3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene

C21H18O — CID 171973362

IUPAC3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2c3ccccc3cc3ccccc23)CC2CCC1O2
InChIInChI=1S/C21H18O/c1-3-7-19-14(5-1)11-15-6-2-4-8-20(15)21(19)16-12-17-9-10-18(13-16)22-17/h1-8,11-12,17-18H,9-10,13H2
InChIKeyCKFWAYDZNXMCIZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP5.33
Rot. Bonds1

About 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene

3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene (PubChem CID 171973362) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene
PubChem CID171973362
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2c3ccccc3cc3ccccc23)CC2CCC1O2
InChIInChI=1S/C21H18O/c1-3-7-19-14(5-1)11-15-6-2-4-8-20(15)21(19)16-12-17-9-10-18(13-16)22-17/h1-8,11-12,17-18H,9-10,13H2
InChIKeyCKFWAYDZNXMCIZ-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methoxynaphthalen-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene
CID 171974798
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
(2S)-2-anthracen-9-yloxirane
CID 102063166
[1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)isoquinolin-3-yl]methanamine
CID 66371786
[(13R,17S)-10,20-diphenyl-15-hexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaenyl]-trimethylsilane
CID 164672219
9-anthracen-9-ylanthracene;toluene
CID 86148014
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
N-anthracen-9-yloxan-2-amine
CID 175382056
4-anthracen-9-yldibenzofuran
CID 167187282
(2-anthracen-9-ylphenyl)-dicyclohexylphosphane
CID 127262691
3-anthracen-9-yl-1,2-oxazole
CID 154733107
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene (CID 171973362) is 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene is C1=C(c2c3ccccc3cc3ccccc23)CC2CCC1O2.
What is the InChIKey of 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene?
The InChIKey is CKFWAYDZNXMCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-3-7-19-14(5-1)11-15-6-2-4-8-20(15)21(19)16-12-17-9-10-18(13-16)22-17/h1-8,11-12,17-18H,9-10,13H2.
What are the key properties of 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene?
3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene has a molecular weight of 286.37 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-8-oxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171973362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).