(Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium

C11H16N3O3+ — CID 11299361

IUPAC(Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium
SMILESC[C@@H]1C[C@@H](C)[C@H](/C(O)=C/[N+]#N)N2C(=O)OC[C@@H]12
InChIInChI=1S/C11H15N3O3/c1-6-3-7(2)10(9(15)4-13-12)14-8(6)5-17-11(14)16/h4,6-8,10H,3,5H2,1-2H3/p+1/b9-4-/t6-,7-,8+,10-/m1/s1
InChIKeyJRJQEGUOOXERGS-HPBZUFBTSA-O
MW238.27 g/mol
LogP2.10
Rot. Bonds1

About (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium

(Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium (PubChem CID 11299361) has the molecular formula C11H16N3O3+ and a molecular weight of 238.27 g/mol. Its IUPAC name is (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium.

Molecular Properties

Compound Name(Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium
PubChem CID11299361
Molecular FormulaC11H16N3O3+
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name(Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium
SMILESC[C@@H]1C[C@@H](C)[C@H](/C(O)=C/[N+]#N)N2C(=O)OC[C@@H]12
InChIInChI=1S/C11H15N3O3/c1-6-3-7(2)10(9(15)4-13-12)14-8(6)5-17-11(14)16/h4,6-8,10H,3,5H2,1-2H3/p+1/b9-4-/t6-,7-,8+,10-/m1/s1
InChIKeyJRJQEGUOOXERGS-HPBZUFBTSA-O
XLogP2.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Analyze (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium with MolForge

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Related Compounds

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5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 130149088
5-ethyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
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(5R,6S)-6-propyl-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 10486942
(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
CID 23730409
(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione
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(4S)-3-acetyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 130192161
(5R,7S,8S,8aR)-5-ethyl-8-hydroxy-7-phenylselanyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 23730293
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
CID 56927013
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
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(6S)-6-(3,4-dimethoxyphenyl)-8-methyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,5-dione
CID 59894554

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium?
The IUPAC name of (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium (CID 11299361) is (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium.
What is the SMILES notation for (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium?
The canonical SMILES for (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium is C[C@@H]1C[C@@H](C)[C@H](/C(O)=C/[N+]#N)N2C(=O)OC[C@@H]12.
What is the InChIKey of (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium?
The InChIKey is JRJQEGUOOXERGS-HPBZUFBTSA-O. The full InChI is InChI=1S/C11H15N3O3/c1-6-3-7(2)10(9(15)4-13-12)14-8(6)5-17-11(14)16/h4,6-8,10H,3,5H2,1-2H3/p+1/b9-4-/t6-,7-,8+,10-/m1/s1.
What are the key properties of (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium?
(Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium has a molecular weight of 238.27 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5R,6R,8R,8aR)-6,8-dimethyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-2-hydroxyethenediazonium is sourced from PubChem (CID 11299361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).