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

C7H11NO5 — CID 10352475

IUPAC(5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-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)[C@@H](CO)N12
InChIInChI=1S/C7H11NO5/c9-1-3-5(10)6(11)4-2-13-7(12)8(3)4/h3-6,9-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyITNKSPYGXYWVIF-JGWLITMVSA-N
MW189.17 g/mol
LogP-2.10
Rot. Bonds1

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

(5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 10352475) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID10352475
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-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)[C@@H](CO)N12
InChIInChI=1S/C7H11NO5/c9-1-3-5(10)6(11)4-2-13-7(12)8(3)4/h3-6,9-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyITNKSPYGXYWVIF-JGWLITMVSA-N
XLogP-2.10
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
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

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

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Related Compounds

(7S,7AS)-7-hydroxytetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-3-one
CID 68627445
(6S,7S,7aR)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 25209244
(6S,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 68629408
(6R,7R,7aS)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]oxazol-3-one
CID 89082579
(5R,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 76322098
6-Fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440345
(6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 69572159
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 141120691
Methyl 6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 172841244
(6R,7S,7aR)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11367159
(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 122366435
(1S,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 122366442

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 10352475) is (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-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)[C@@H](CO)N12.
What is the InChIKey of (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is ITNKSPYGXYWVIF-JGWLITMVSA-N. The full InChI is InChI=1S/C7H11NO5/c9-1-3-5(10)6(11)4-2-13-7(12)8(3)4/h3-6,9-11H,1-2H2/t3-,4+,5-,6-/m1/s1.
What are the key properties of (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 189.17 g/mol, XLogP of -2.10, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 10352475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).