(1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione

C15H15NO4 — CID 134865522

IUPAC(1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione
SMILESO=C1OC[C@H]2[C@@H]1CN1[C@@H](c3ccccc3)COC(=O)[C@H]21
InChIInChI=1S/C15H15NO4/c17-14-10-6-16-12(9-4-2-1-3-5-9)8-20-15(18)13(16)11(10)7-19-14/h1-5,10-13H,6-8H2/t10-,11-,12+,13-/m0/s1
InChIKeyMXDVECQGXDFTCY-RVMXOQNASA-N
MW273.29 g/mol
LogP0.76
Rot. Bonds1

About (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione

(1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione (PubChem CID 134865522) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione
PubChem CID134865522
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione
SMILESO=C1OC[C@H]2[C@@H]1CN1[C@@H](c3ccccc3)COC(=O)[C@H]21
InChIInChI=1S/C15H15NO4/c17-14-10-6-16-12(9-4-2-1-3-5-9)8-20-15(18)13(16)11(10)7-19-14/h1-5,10-13H,6-8H2/t10-,11-,12+,13-/m0/s1
InChIKeyMXDVECQGXDFTCY-RVMXOQNASA-N
XLogP0.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 10871986
ethyl (1S,3S,6S,7R,8R)-5-benzyl-12-oxo-3-phenyl-11-oxa-2,5-diazatricyclo[6.4.0.02,6]dodecane-7-carboxylate
CID 10960783
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-6-methyl-7-oxo-3-phenyl-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560637
methyl (3aS,4S,9aR,9bR)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
CID 134845954
methyl (3aR,4S,9aR,9bS)-1,3-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-furo[3,4-a]indolizine-9a-carboxylate
CID 134845955
8a-O-ethyl 1-O,2-O-dimethyl (3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
CID 134846111
(2S,6R,9S)-4,7,7-trimethyl-9-phenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 134864016
dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134864068
dimethyl (4S,7S,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134864069
dimethyl (4S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134865465

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione?
The IUPAC name of (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione (CID 134865522) is (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione.
What is the SMILES notation for (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione?
The canonical SMILES for (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione is O=C1OC[C@H]2[C@@H]1CN1[C@@H](c3ccccc3)COC(=O)[C@H]21.
What is the InChIKey of (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione?
The InChIKey is MXDVECQGXDFTCY-RVMXOQNASA-N. The full InChI is InChI=1S/C15H15NO4/c17-14-10-6-16-12(9-4-2-1-3-5-9)8-20-15(18)13(16)11(10)7-19-14/h1-5,10-13H,6-8H2/t10-,11-,12+,13-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione?
(1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione has a molecular weight of 273.29 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-phenyl-4,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecane-5,12-dione is sourced from PubChem (CID 134865522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).