(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C10H9NO5 — CID 101051178

IUPAC(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2[C@@H]3C=C[C@@](O)(C(=O)O3)[C@@H]2C1=O
InChIInChI=1S/C10H9NO5/c1-11-7(12)5-4-2-3-10(15,9(14)16-4)6(5)8(11)13/h2-6,15H,1H3/t4-,5+,6-,10-/m0/s1
InChIKeyNWSNVOIRSFQUQB-AKEPGGOCSA-N
MW223.18 g/mol
LogP-1.56
Rot. Bonds

About (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 101051178) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID101051178
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2[C@@H]3C=C[C@@](O)(C(=O)O3)[C@@H]2C1=O
InChIInChI=1S/C10H9NO5/c1-11-7(12)5-4-2-3-10(15,9(14)16-4)6(5)8(11)13/h2-6,15H,1H3/t4-,5+,6-,10-/m0/s1
InChIKeyNWSNVOIRSFQUQB-AKEPGGOCSA-N
XLogP-1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10399339
1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 85344783
(1R,2S,6R,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10955182
(1R,2R,6S,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 15781229
1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 100954291
(4S)-3-(4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 100954294
(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid
CID 101124330
(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467383
(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467384
(4S)-3-[(1S,4R,5S)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101936765
(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102375932
1-Hydroxy-7-(hydroxymethyl)-4-methyl-8-oxa-4-azatricyclo[5.2.2.0~2,6~]undec-10-ene-3,5,9-trione
CID 171989585

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 101051178) is (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)[C@@H]2[C@@H]3C=C[C@@](O)(C(=O)O3)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is NWSNVOIRSFQUQB-AKEPGGOCSA-N. The full InChI is InChI=1S/C10H9NO5/c1-11-7(12)5-4-2-3-10(15,9(14)16-4)6(5)8(11)13/h2-6,15H,1H3/t4-,5+,6-,10-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 223.18 g/mol, XLogP of -1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 101051178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).