methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C22H29NO13 — CID 71813037

IUPACmethyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(CC(C)=O)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H29NO13/c1-10(24)7-22(20(29)31-6)8-15-17(23(11(2)25)21(30)35-15)19(36-22)18(34-14(5)28)16(33-13(4)27)9-32-12(3)26/h15-19H,7-9H2,1-6H3/t15-,16+,17+,18+,19+,22+/m0/s1
InChIKeyYJWVRMDMTMSHQE-SYQAMQCGSA-N
MW515.47 g/mol
LogP-0.17
Rot. Bonds9

About methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 71813037) has the molecular formula C22H29NO13 and a molecular weight of 515.47 g/mol. Its IUPAC name is methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID71813037
Molecular FormulaC22H29NO13
Molecular Weight515.47 g/mol
Exact Mass515.16
IUPAC Namemethyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(CC(C)=O)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H29NO13/c1-10(24)7-22(20(29)31-6)8-15-17(23(11(2)25)21(30)35-15)19(36-22)18(34-14(5)28)16(33-13(4)27)9-32-12(3)26/h15-19H,7-9H2,1-6H3/t15-,16+,17+,18+,19+,22+/m0/s1
InChIKeyYJWVRMDMTMSHQE-SYQAMQCGSA-N
XLogP-0.17
TPSA178.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O'-tert-butyl 2-O'-methyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11112748
1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11627664
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
[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722587
[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 11810795
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813644
methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813645
methyl (3aR,4R,6R,7aS)-3-acetyl-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 101573873
methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-[(1R)-2-oxocyclohexyl]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 102428812

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 71813037) is methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@@]1(CC(C)=O)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is YJWVRMDMTMSHQE-SYQAMQCGSA-N. The full InChI is InChI=1S/C22H29NO13/c1-10(24)7-22(20(29)31-6)8-15-17(23(11(2)25)21(30)35-15)19(36-22)18(34-14(5)28)16(33-13(4)27)9-32-12(3)26/h15-19H,7-9H2,1-6H3/t15-,16+,17+,18+,19+,22+/m0/s1.
What are the key properties of methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 515.47 g/mol, XLogP of -0.17, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 71813037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).