trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

C14H19NO9 — CID 98420271

IUPACtrimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C(=O)OC)[C@H](CC(C)=O)[C@H](C(=O)OC)ON2O1
InChIInChI=1S/C14H19NO9/c1-7(16)5-8-10(12(18)21-3)24-15-14(8,13(19)22-4)6-9(23-15)11(17)20-2/h8-10H,5-6H2,1-4H3/t8-,9+,10-,14-/m1/s1
InChIKeyFYXQOKTUBRZVBM-QOBXEIRBSA-N
MW345.30 g/mol
LogP-0.84
Rot. Bonds5

About trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate

trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (PubChem CID 98420271) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
PubChem CID98420271
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Nametrimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C(=O)OC)[C@H](CC(C)=O)[C@H](C(=O)OC)ON2O1
InChIInChI=1S/C14H19NO9/c1-7(16)5-8-10(12(18)21-3)24-15-14(8,13(19)22-4)6-9(23-15)11(17)20-2/h8-10H,5-6H2,1-4H3/t8-,9+,10-,14-/m1/s1
InChIKeyFYXQOKTUBRZVBM-QOBXEIRBSA-N
XLogP-0.84
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The IUPAC name of trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate (CID 98420271) is trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The canonical SMILES for trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is COC(=O)[C@@H]1C[C@]2(C(=O)OC)[C@H](CC(C)=O)[C@H](C(=O)OC)ON2O1.
What is the InChIKey of trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
The InChIKey is FYXQOKTUBRZVBM-QOBXEIRBSA-N. The full InChI is InChI=1S/C14H19NO9/c1-7(16)5-8-10(12(18)21-3)24-15-14(8,13(19)22-4)6-9(23-15)11(17)20-2/h8-10H,5-6H2,1-4H3/t8-,9+,10-,14-/m1/s1.
What are the key properties of trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate?
trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate has a molecular weight of 345.30 g/mol, XLogP of -0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate is sourced from PubChem (CID 98420271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).