(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C9H15NO4 — CID 11310176

IUPAC(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C9H15NO4/c1-2-8-5-3-6(11)7(12)4-10(5)9(13)14-8/h5-8,11-12H,2-4H2,1H3/t5-,6+,7-,8-/m0/s1
InChIKeyIZJPOYDDNLTFSM-YWIQKCBGSA-N
MW201.22 g/mol
LogP-0.29
Rot. Bonds1

About (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 11310176) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID11310176
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C9H15NO4/c1-2-8-5-3-6(11)7(12)4-10(5)9(13)14-8/h5-8,11-12H,2-4H2,1H3/t5-,6+,7-,8-/m0/s1
InChIKeyIZJPOYDDNLTFSM-YWIQKCBGSA-N
XLogP-0.29
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 11310176) is (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC[C@@H]1OC(=O)N2C[C@H](O)[C@H](O)C[C@@H]12.
What is the InChIKey of (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is IZJPOYDDNLTFSM-YWIQKCBGSA-N. The full InChI is InChI=1S/C9H15NO4/c1-2-8-5-3-6(11)7(12)4-10(5)9(13)14-8/h5-8,11-12H,2-4H2,1H3/t5-,6+,7-,8-/m0/s1.
What are the key properties of (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 201.22 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8aS)-1-ethyl-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 11310176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).