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

C16H17NO5 — CID 124753728

IUPAC(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCO[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3O)C(=O)[C@@H]21
InChIInChI=1S/C16H17NO5/c1-22-14-8-6-7(13(14)19)11-12(8)16(21)17(15(11)20)9-4-2-3-5-10(9)18/h2-5,7-8,11-14,18-19H,6H2,1H3/t7-,8-,11-,12+,13+,14-/m0/s1
InChIKeyMNTQQONGKPBETQ-XVDPWJSNSA-N
MW303.31 g/mol
LogP0.52
Rot. Bonds2

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

(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124753728) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124753728
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCO[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3O)C(=O)[C@@H]21
InChIInChI=1S/C16H17NO5/c1-22-14-8-6-7(13(14)19)11-12(8)16(21)17(15(11)20)9-4-2-3-5-10(9)18/h2-5,7-8,11-14,18-19H,6H2,1H3/t7-,8-,11-,12+,13+,14-/m0/s1
InChIKeyMNTQQONGKPBETQ-XVDPWJSNSA-N
XLogP0.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-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,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11913740
(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
3-(2-hydroxyphenyl)-6,7-dimethyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 130184890
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
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
8-hydroxy-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 158984480
6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115010000
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880362
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (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) is (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CO[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3O)C(=O)[C@@H]21.
What is the InChIKey of (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MNTQQONGKPBETQ-XVDPWJSNSA-N. The full InChI is InChI=1S/C16H17NO5/c1-22-14-8-6-7(13(14)19)11-12(8)16(21)17(15(11)20)9-4-2-3-5-10(9)18/h2-5,7-8,11-14,18-19H,6H2,1H3/t7-,8-,11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 303.31 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,9S)-8-hydroxy-4-(2-hydroxyphenyl)-9-methoxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124753728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).