(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C37H26O2 — CID 10929217

IUPAC(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESO=C1C(c2ccccc2)=C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C37H26O2/c38-35-32(27-16-6-1-7-17-27)26-36(30-22-12-4-13-23-30)33(28-18-8-2-9-19-28)34(29-20-10-3-11-21-29)37(35,39-36)31-24-14-5-15-25-31/h1-26H/t36-,37+/m1/s1
InChIKeyNAJZCVRGABBJCG-AARKOHAPSA-N
MW502.61 g/mol
LogP8.08
Rot. Bonds5

About (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 10929217) has the molecular formula C37H26O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID10929217
Molecular FormulaC37H26O2
Molecular Weight502.61 g/mol
Exact Mass502.19
IUPAC Name(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESO=C1C(c2ccccc2)=C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C37H26O2/c38-35-32(27-16-6-1-7-17-27)26-36(30-22-12-4-13-23-30)33(28-18-8-2-9-19-28)34(29-20-10-3-11-21-29)37(35,39-36)31-24-14-5-15-25-31/h1-26H/t36-,37+/m1/s1
InChIKeyNAJZCVRGABBJCG-AARKOHAPSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one 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

5-(4-methylphenyl)-3,5-diphenylfuran-2-one
CID 12559993
2-hydroxy-3,4,5,5-tetraphenyloxaborole
CID 171341449
11-(4-bromophenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraene-10,12-dione
CID 20837928
(1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 11699339
4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
3,4-diiodo-5,5-diphenylfuran-2-one
CID 139257538
2,2-diphenylfuran-3-one
CID 154310558
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
(5S)-3,4-dihydroxy-5-phenyl-5-(4-phenylphenyl)furan-2-one
CID 139914960
6-[1,1-bis(2,2,4-triphenylchromen-6-yl)ethyl]-2,2,4-triphenylchromene
CID 138498468

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 10929217) is (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is O=C1C(c2ccccc2)=C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is NAJZCVRGABBJCG-AARKOHAPSA-N. The full InChI is InChI=1S/C37H26O2/c38-35-32(27-16-6-1-7-17-27)26-36(30-22-12-4-13-23-30)33(28-18-8-2-9-19-28)34(29-20-10-3-11-21-29)37(35,39-36)31-24-14-5-15-25-31/h1-26H/t36-,37+/m1/s1.
What are the key properties of (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 502.61 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 10929217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).