(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H16O3 — CID 100953565

IUPAC(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C[C@@]2(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C21H16O3/c22-19-17-16-12-21(18(17)20(23)24-19,14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13/h1-11,16-18H,12H2/t16-,17-,18+,21-/m1/s1
InChIKeyPNNQZUVDHWJKDC-DCXXXQMHSA-N
MW316.36 g/mol
LogP3.36
Rot. Bonds2

About (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 100953565) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID100953565
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C[C@@]2(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C21H16O3/c22-19-17-16-12-21(18(17)20(23)24-19,14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13/h1-11,16-18H,12H2/t16-,17-,18+,21-/m1/s1
InChIKeyPNNQZUVDHWJKDC-DCXXXQMHSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

Bay 367620
CID 9903757
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
5-Methylidene-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 18728520
3,3-Dibenzyloxolan-2-one
CID 22386366
4,7-Diphenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 140780
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
2,3-Dibenzylbutyrolactone
CID 14546897
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
Dimethyl 7-(diphenylmethylene)bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate
CID 421866
(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 11149846

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 100953565) is (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)[C@@H]2[C@H]1[C@@H]1C[C@@]2(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PNNQZUVDHWJKDC-DCXXXQMHSA-N. The full InChI is InChI=1S/C21H16O3/c22-19-17-16-12-21(18(17)20(23)24-19,14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13/h1-11,16-18H,12H2/t16-,17-,18+,21-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 316.36 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 100953565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).