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

C21H16O3 — CID 98116514

IUPAC(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@]1(c3ccccc3)C=C[C@@]2(c2ccccc2)C1
InChIInChI=1S/C21H16O3/c22-18-16-17(19(23)24-18)21(15-9-5-2-6-10-15)12-11-20(16,13-21)14-7-3-1-4-8-14/h1-12,16-17H,13H2/t16-,17-,20+,21+/m1/s1
InChIKeyZIRTUTAGQSEEAH-JYWFKMLOSA-N
MW316.36 g/mol
LogP3.15
Rot. Bonds2

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

(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98116514) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98116514
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@]1(c3ccccc3)C=C[C@@]2(c2ccccc2)C1
InChIInChI=1S/C21H16O3/c22-18-16-17(19(23)24-18)21(15-9-5-2-6-10-15)12-11-20(16,13-21)14-7-3-1-4-8-14/h1-12,16-17H,13H2/t16-,17-,20+,21+/m1/s1
InChIKeyZIRTUTAGQSEEAH-JYWFKMLOSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98509814
(1S,12S,13R,17R)-1,12-diphenyl-15,18-dioxapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10-pentaene-14,16-dione
CID 51021112
(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 98319243
(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98229912
8-phenyl-17-oxa-1-phosphapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 623402
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
CID 163649355
3,3,5,5-tetraphenylcyclopentane-1,2-dione
CID 141043374
7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 12679904
2,5-dimethyl-2-phenyl-1,3-dioxolan-4-one
CID 14546285
(1S,4R)-1,4-diphenyl-2,3-dioxabicyclo[2.2.1]hept-5-ene
CID 11831839
1,7-diethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 17132275

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98116514) is (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-1,7-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@@]1(c3ccccc3)C=C[C@@]2(c2ccccc2)C1.
What is the InChIKey of (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZIRTUTAGQSEEAH-JYWFKMLOSA-N. The full InChI is InChI=1S/C21H16O3/c22-18-16-17(19(23)24-18)21(15-9-5-2-6-10-15)12-11-20(16,13-21)14-7-3-1-4-8-14/h1-12,16-17H,13H2/t16-,17-,20+,21+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-1,7-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 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98116514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).