(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C21H18O3 — CID 98509814

IUPAC(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CC[C@@H]2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O3/c22-19-17-15-11-12-16(18(17)20(23)24-19)21(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-,17+,18+/m0/s1
InChIKeySGBJVGLIDBZHFR-WNRNVDISSA-N
MW318.37 g/mol
LogP3.33
Rot. Bonds2

About (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98509814) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98509814
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1[C@@H]1CC[C@@H]2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O3/c22-19-17-15-11-12-16(18(17)20(23)24-19)21(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-,17+,18+/m0/s1
InChIKeySGBJVGLIDBZHFR-WNRNVDISSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7S)-10,10-diphenyl-3,4-dioxatricyclo[5.2.1.02,6]decan-5-one
CID 98509801
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569
(1S,2S,6S,7S)-1,7-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98116514
(3aR,6S,7aR)-6-methyl-6-phenyl-4,5,7,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 98319243
(1R)-11-oxatetracyclo[7.3.0.02,5.05,8]dodec-3-ene-10,12-dione
CID 129016270
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 12679904
spiro[10-oxatetracyclo[6.3.0.02,4.04,7]undecane-3,1'-cyclopropane]-9,11-dione
CID 144508857
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
5-benzyl-4-methyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
CID 83851212
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98509814) is (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2[C@H]1[C@@H]1CC[C@@H]2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SGBJVGLIDBZHFR-WNRNVDISSA-N. The full InChI is InChI=1S/C21H18O3/c22-19-17-15-11-12-16(18(17)20(23)24-19)21(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 318.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98509814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).