(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde

C12H15NO5 — CID 46849638

IUPAC(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde
SMILESO=Cc1ccc2n1C[C@]1(C[C@H](O)[C@H](O)CO1)OC2
InChIInChI=1S/C12H15NO5/c14-4-8-1-2-9-5-17-12(7-13(8)9)3-10(15)11(16)6-18-12/h1-2,4,10-11,15-16H,3,5-7H2/t10-,11+,12+/m0/s1
InChIKeyLBDLCFRRMWTKQR-QJPTWQEYSA-N
MW253.25 g/mol
LogP-0.33
Rot. Bonds1

About (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde

(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde (PubChem CID 46849638) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde.

Molecular Properties

Compound Name(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde
PubChem CID46849638
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde
SMILESO=Cc1ccc2n1C[C@]1(C[C@H](O)[C@H](O)CO1)OC2
InChIInChI=1S/C12H15NO5/c14-4-8-1-2-9-5-17-12(7-13(8)9)3-10(15)11(16)6-18-12/h1-2,4,10-11,15-16H,3,5-7H2/t10-,11+,12+/m0/s1
InChIKeyLBDLCFRRMWTKQR-QJPTWQEYSA-N
XLogP-0.33
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde?
The IUPAC name of (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde (CID 46849638) is (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde.
What is the SMILES notation for (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde?
The canonical SMILES for (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde is O=Cc1ccc2n1C[C@]1(C[C@H](O)[C@H](O)CO1)OC2.
What is the InChIKey of (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde?
The InChIKey is LBDLCFRRMWTKQR-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-4-8-1-2-9-5-17-12(7-13(8)9)3-10(15)11(16)6-18-12/h1-2,4,10-11,15-16H,3,5-7H2/t10-,11+,12+/m0/s1.
What are the key properties of (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde?
(3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde has a molecular weight of 253.25 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,5'R)-4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde is sourced from PubChem (CID 46849638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).