(1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H15NO4 — CID 27160660

IUPAC(1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C15H15NO4/c17-12-8-6-9(13(12)18)11-10(8)14(19)16(15(11)20)7-4-2-1-3-5-7/h1-5,8-13,17-18H,6H2/t8-,9+,10-,11-,12+,13+/m1/s1
InChIKeyHBXBVPGYGGGNQS-ISFYIQIJSA-N
MW273.29 g/mol
LogP0.16
Rot. Bonds1

About (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 27160660) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID27160660
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C15H15NO4/c17-12-8-6-9(13(12)18)11-10(8)14(19)16(15(11)20)7-4-2-1-3-5-7/h1-5,8-13,17-18H,6H2/t8-,9+,10-,11-,12+,13+/m1/s1
InChIKeyHBXBVPGYGGGNQS-ISFYIQIJSA-N
XLogP0.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 27160660) is (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HBXBVPGYGGGNQS-ISFYIQIJSA-N. The full InChI is InChI=1S/C15H15NO4/c17-12-8-6-9(13(12)18)11-10(8)14(19)16(15(11)20)7-4-2-1-3-5-7/h1-5,8-13,17-18H,6H2/t8-,9+,10-,11-,12+,13+/m1/s1.
What are the key properties of (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 273.29 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8S,9S)-8,9-dihydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 27160660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).