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

C7H11NO5 — CID 54753457

IUPAC(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C7H11NO5/c9-4-1-8-3(2-13-7(8)12)5(10)6(4)11/h3-6,9-11H,1-2H2/t3-,4+,5+,6-/m1/s1
InChIKeyGTTBBVFZKUCUGG-DPYQTVNSSA-N
MW189.17 g/mol
LogP-2.10
Rot. Bonds

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

(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 54753457) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID54753457
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C7H11NO5/c9-4-1-8-3(2-13-7(8)12)5(10)6(4)11/h3-6,9-11H,1-2H2/t3-,4+,5+,6-/m1/s1
InChIKeyGTTBBVFZKUCUGG-DPYQTVNSSA-N
XLogP-2.10
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 ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 54753457) is (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)CN12.
What is the InChIKey of (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is GTTBBVFZKUCUGG-DPYQTVNSSA-N. The full InChI is InChI=1S/C7H11NO5/c9-4-1-8-3(2-13-7(8)12)5(10)6(4)11/h3-6,9-11H,1-2H2/t3-,4+,5+,6-/m1/s1.
What are the key properties of (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 189.17 g/mol, XLogP of -2.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 54753457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).