(3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one

C6H9NO5 — CID 130804912

IUPAC(3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C6H9NO5/c8-2-1-11-5-4(3(2)9)12-6(10)7-5/h2-5,8-9H,1H2,(H,7,10)/t2-,3+,4-,5+/m1/s1
InChIKeyNGGRTAGJJCEQOG-LECHCGJUSA-N
MW175.14 g/mol
LogP-1.83
Rot. Bonds

About (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one

(3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one (PubChem CID 130804912) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one
PubChem CID130804912
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name(3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C6H9NO5/c8-2-1-11-5-4(3(2)9)12-6(10)7-5/h2-5,8-9H,1H2,(H,7,10)/t2-,3+,4-,5+/m1/s1
InChIKeyNGGRTAGJJCEQOG-LECHCGJUSA-N
XLogP-1.83
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one (CID 130804912) is (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one is O=C1N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
The InChIKey is NGGRTAGJJCEQOG-LECHCGJUSA-N. The full InChI is InChI=1S/C6H9NO5/c8-2-1-11-5-4(3(2)9)12-6(10)7-5/h2-5,8-9H,1H2,(H,7,10)/t2-,3+,4-,5+/m1/s1.
What are the key properties of (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
(3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one has a molecular weight of 175.14 g/mol, XLogP of -1.83, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7S,7aR)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 130804912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).