(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C6H9NO4 — CID 68629408

IUPAC(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@H]2[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C6H9NO4/c8-4-1-7-3(5(4)9)2-11-6(7)10/h3-5,8-9H,1-2H2/t3-,4-,5+/m0/s1
InChIKeySCIJVPBIFGTJAF-VAYJURFESA-N
MW159.14 g/mol
LogP-1.46
Rot. Bonds

About (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 68629408) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID68629408
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@H]2[C@@H](O)[C@@H](O)CN12
InChIInChI=1S/C6H9NO4/c8-4-1-7-3(5(4)9)2-11-6(7)10/h3-5,8-9H,1-2H2/t3-,4-,5+/m0/s1
InChIKeySCIJVPBIFGTJAF-VAYJURFESA-N
XLogP-1.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 68629408) is (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC[C@H]2[C@@H](O)[C@@H](O)CN12.
What is the InChIKey of (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is SCIJVPBIFGTJAF-VAYJURFESA-N. The full InChI is InChI=1S/C6H9NO4/c8-4-1-7-3(5(4)9)2-11-6(7)10/h3-5,8-9H,1-2H2/t3-,4-,5+/m0/s1.
What are the key properties of (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 159.14 g/mol, XLogP of -1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 68629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).