methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate

C19H24NO12+ — CID 164666395

IUPACmethyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate
SMILESCOC(=O)C1=[O+]C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2[C@@H](C1)OC(=O)N2C(C)=O
InChIInChI=1S/C19H24NO12/c1-8(21)20-15-12(32-19(20)26)6-13(18(25)27-5)31-17(15)16(30-11(4)24)14(29-10(3)23)7-28-9(2)22/h12,14-17H,6-7H2,1-5H3/q+1/t12-,14-,15-,16-,17?/m1/s1
InChIKeyXKOVZKAPLMFIQC-JGOAXVPOSA-N
MW458.40 g/mol
LogP-0.80
Rot. Bonds7

About methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate

methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate (PubChem CID 164666395) has the molecular formula C19H24NO12+ and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate
PubChem CID164666395
Molecular FormulaC19H24NO12+
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Namemethyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate
SMILESCOC(=O)C1=[O+]C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2[C@@H](C1)OC(=O)N2C(C)=O
InChIInChI=1S/C19H24NO12/c1-8(21)20-15-12(32-19(20)26)6-13(18(25)27-5)31-17(15)16(30-11(4)24)14(29-10(3)23)7-28-9(2)22/h12,14-17H,6-7H2,1-5H3/q+1/t12-,14-,15-,16-,17?/m1/s1
InChIKeyXKOVZKAPLMFIQC-JGOAXVPOSA-N
XLogP-0.80
TPSA163.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate with MolForge

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Related Compounds

methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate
CID 10906354
[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
CID 11360731
[(1R,2S,7S,8S,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
CID 21581856
[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 22857249
methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 53378047
methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium
CID 58153220
[(1S)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
CID 67721657
[(1S)-1,2,6-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 67722161
[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722587
methyl (3aR,6R,7aR)-3-acetyl-6-(5-azidopentoxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 118344662
methyl (2R,4R,5R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335407
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
CID 10929625

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate?
The IUPAC name of methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate (CID 164666395) is methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate is COC(=O)C1=[O+]C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2[C@@H](C1)OC(=O)N2C(C)=O.
What is the InChIKey of methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate?
The InChIKey is XKOVZKAPLMFIQC-JGOAXVPOSA-N. The full InChI is InChI=1S/C19H24NO12/c1-8(21)20-15-12(32-19(20)26)6-13(18(25)27-5)31-17(15)16(30-11(4)24)14(29-10(3)23)7-28-9(2)22/h12,14-17H,6-7H2,1-5H3/q+1/t12-,14-,15-,16-,17?/m1/s1.
What are the key properties of methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate?
methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate has a molecular weight of 458.40 g/mol, XLogP of -0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate is sourced from PubChem (CID 164666395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).