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

C9H11NO4 — CID 58279955

IUPAC(1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]12
InChIInChI=1S/C9H11NO4/c11-6-2-1-3(7(6)12)5-4(2)8(13)10-9(5)14/h2-7,11-12H,1H2,(H,10,13,14)/t2-,3+,4+,5-,6-,7+
InChIKeyCHDWSHSRBHWOOL-GIDHVPLMSA-N
MW197.19 g/mol
LogP-1.75
Rot. Bonds

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

(1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58279955) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58279955
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]12
InChIInChI=1S/C9H11NO4/c11-6-2-1-3(7(6)12)5-4(2)8(13)10-9(5)14/h2-7,11-12H,1H2,(H,10,13,14)/t2-,3+,4+,5-,6-,7+
InChIKeyCHDWSHSRBHWOOL-GIDHVPLMSA-N
XLogP-1.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
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,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58279955) is (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1NC(=O)[C@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CHDWSHSRBHWOOL-GIDHVPLMSA-N. The full InChI is InChI=1S/C9H11NO4/c11-6-2-1-3(7(6)12)5-4(2)8(13)10-9(5)14/h2-7,11-12H,1H2,(H,10,13,14)/t2-,3+,4+,5-,6-,7+.
What are the key properties of (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 197.19 g/mol, XLogP of -1.75, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58279955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).