(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one

C8H11NO3 — CID 130977924

IUPAC(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESO=C1OC[C@@H]2[C@H](O)C=CCCN12
InChIInChI=1S/C8H11NO3/c10-7-3-1-2-4-9-6(7)5-12-8(9)11/h1,3,6-7,10H,2,4-5H2/t6-,7-/m1/s1
InChIKeyATWMSTNOHHSQRP-RNFRBKRXSA-N
MW169.18 g/mol
LogP0.13
Rot. Bonds

About (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one

(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one (PubChem CID 130977924) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one.

Molecular Properties

Compound Name(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
PubChem CID130977924
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESO=C1OC[C@@H]2[C@H](O)C=CCCN12
InChIInChI=1S/C8H11NO3/c10-7-3-1-2-4-9-6(7)5-12-8(9)11/h1,3,6-7,10H,2,4-5H2/t6-,7-/m1/s1
InChIKeyATWMSTNOHHSQRP-RNFRBKRXSA-N
XLogP0.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,8aS)-8-hydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11378639
3-(4-hydroxyoxolan-3-yl)-1,3-oxazolidin-2-one
CID 130715193
6-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78166480
(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one
CID 160655162
3-(2-hydroxycyclohexyl)-1,3-oxazolidin-2-one
CID 22949482
7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 20660490
(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 11107022
3-oxo-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridine-1-carbaldehyde
CID 130035765
(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
[(10S,10aR)-3-oxo-1,5,6,7,8,9,10,10a-octahydro-[1,3]oxazolo[3,4-a]azocin-10-yl] benzoate
CID 11833102
[(6aS,7R,8S,10aS,10bR)-7,8-dihydroxy-3-oxo-5,6,7,8,9,10,10a,10b-octahydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-6a-yl] benzoate
CID 15459616
(4S)-3-(4-chlorophenyl)-4-[(4S)-3-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]-1,3-oxazolidin-2-one
CID 11429301

Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
The IUPAC name of (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one (CID 130977924) is (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one.
What is the SMILES notation for (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
The canonical SMILES for (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one is O=C1OC[C@@H]2[C@H](O)C=CCCN12.
What is the InChIKey of (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
The InChIKey is ATWMSTNOHHSQRP-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-3-1-2-4-9-6(7)5-12-8(9)11/h1,3,6-7,10H,2,4-5H2/t6-,7-/m1/s1.
What are the key properties of (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
(9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one has a molecular weight of 169.18 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-9-hydroxy-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one is sourced from PubChem (CID 130977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).