(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

C11H17NO4 — CID 71313546

IUPAC(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESCC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C=O
InChIInChI=1S/C11H17NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h4,6-9,14H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1
InChIKeyUTCWMATZCOOTEA-UYAYMFIHSA-N
MW227.26 g/mol
LogP-0.22
Rot. Bonds2

About (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (PubChem CID 71313546) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.

Molecular Properties

Compound Name(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
PubChem CID71313546
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESCC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C=O
InChIInChI=1S/C11H17NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h4,6-9,14H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1
InChIKeyUTCWMATZCOOTEA-UYAYMFIHSA-N
XLogP-0.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The IUPAC name of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (CID 71313546) is (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.
What is the SMILES notation for (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The canonical SMILES for (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is CC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C=O.
What is the InChIKey of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The InChIKey is UTCWMATZCOOTEA-UYAYMFIHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h4,6-9,14H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde has a molecular weight of 227.26 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is sourced from PubChem (CID 71313546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).