1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one

C7H11NO5 — CID 87363491

IUPAC1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC(O)(O)C2CCCC(O)N12
InChIInChI=1S/C7H11NO5/c9-5-3-1-2-4-7(11,12)13-6(10)8(4)5/h4-5,9,11-12H,1-3H2
InChIKeyBCDUCLNCHVENGU-UHFFFAOYSA-N
MW189.17 g/mol
LogP-1.05
Rot. Bonds

About 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one

1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 87363491) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID87363491
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC(O)(O)C2CCCC(O)N12
InChIInChI=1S/C7H11NO5/c9-5-3-1-2-4-7(11,12)13-6(10)8(4)5/h4-5,9,11-12H,1-3H2
InChIKeyBCDUCLNCHVENGU-UHFFFAOYSA-N
XLogP-1.05
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 87363491) is 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OC(O)(O)C2CCCC(O)N12.
What is the InChIKey of 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is BCDUCLNCHVENGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c9-5-3-1-2-4-7(11,12)13-6(10)8(4)5/h4-5,9,11-12H,1-3H2.
What are the key properties of 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one?
1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 189.17 g/mol, XLogP of -1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 87363491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).