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

C15H15NO5 — CID 11913740

IUPAC(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-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)N1c1ccccc1O
InChIInChI=1S/C15H15NO5/c17-9-4-2-1-3-8(9)16-14(20)10-6-5-7(11(10)15(16)21)13(19)12(6)18/h1-4,6-7,10-13,17-19H,5H2/t6-,7+,10-,11+,12-,13-/m0/s1
InChIKeyHQQDXKDIQWQEPU-ISNNVVIFSA-N
MW289.29 g/mol
LogP-0.13
Rot. Bonds1

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

(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11913740) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11913740
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-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)N1c1ccccc1O
InChIInChI=1S/C15H15NO5/c17-9-4-2-1-3-8(9)16-14(20)10-6-5-7(11(10)15(16)21)13(19)12(6)18/h1-4,6-7,10-13,17-19H,5H2/t6-,7+,10-,11+,12-,13-/m0/s1
InChIKeyHQQDXKDIQWQEPU-ISNNVVIFSA-N
XLogP-0.13
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2843875
(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124753728
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328
(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7006863
2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152411
3-(2-hydroxyphenyl)-6,7-dimethyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 130184890
6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115010000
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277851
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807755
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
4-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152415

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11913740) is (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-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)N1c1ccccc1O.
What is the InChIKey of (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HQQDXKDIQWQEPU-ISNNVVIFSA-N. The full InChI is InChI=1S/C15H15NO5/c17-9-4-2-1-3-8(9)16-14(20)10-6-5-7(11(10)15(16)21)13(19)12(6)18/h1-4,6-7,10-13,17-19H,5H2/t6-,7+,10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 289.29 g/mol, XLogP of -0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11913740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).