(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C13H13NO3 — CID 22874112

IUPAC(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESC=C[C@H]1OC(=O)N2c3ccc(O)cc3CC[C@@H]12
InChIInChI=1S/C13H13NO3/c1-2-12-11-5-3-8-7-9(15)4-6-10(8)14(11)13(16)17-12/h2,4,6-7,11-12,15H,1,3,5H2/t11-,12+/m0/s1
InChIKeyQODMPEABZLSYGG-NWDGAFQWSA-N
MW231.25 g/mol
LogP2.22
Rot. Bonds1

About (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 22874112) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID22874112
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESC=C[C@H]1OC(=O)N2c3ccc(O)cc3CC[C@@H]12
InChIInChI=1S/C13H13NO3/c1-2-12-11-5-3-8-7-9(15)4-6-10(8)14(11)13(16)17-12/h2,4,6-7,11-12,15H,1,3,5H2/t11-,12+/m0/s1
InChIKeyQODMPEABZLSYGG-NWDGAFQWSA-N
XLogP2.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 22874112) is (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is C=C[C@H]1OC(=O)N2c3ccc(O)cc3CC[C@@H]12.
What is the InChIKey of (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is QODMPEABZLSYGG-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-12-11-5-3-8-7-9(15)4-6-10(8)14(11)13(16)17-12/h2,4,6-7,11-12,15H,1,3,5H2/t11-,12+/m0/s1.
What are the key properties of (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 231.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-ethenyl-7-hydroxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 22874112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).