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

C25H33NO13 — CID 102428812

IUPACmethyl (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
SMILESCOC(=O)[C@@]1([C@H]2CCCCC2=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/C25H33NO13/c1-12(27)26-20-18(38-24(26)33)10-25(23(32)34-5,16-8-6-7-9-17(16)31)39-22(20)21(37-15(4)30)19(36-14(3)29)11-35-13(2)28/h16,18-22H,6-11H2,1-5H3/t16-,18-,19+,20+,21+,22+,25-/m0/s1
InChIKeyQCGPUJKOWGNHLC-XUNDIBCOSA-N
MW555.53 g/mol
LogP0.61
Rot. Bonds8

About 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

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 (PubChem CID 102428812) has the molecular formula C25H33NO13 and a molecular weight of 555.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102428812
Molecular FormulaC25H33NO13
Molecular Weight555.53 g/mol
Exact Mass555.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1([C@H]2CCCCC2=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/C25H33NO13/c1-12(27)26-20-18(38-24(26)33)10-25(23(32)34-5,16-8-6-7-9-17(16)31)39-22(20)21(37-15(4)30)19(36-14(3)29)11-35-13(2)28/h16,18-22H,6-11H2,1-5H3/t16-,18-,19+,20+,21+,22+,25-/m0/s1
InChIKeyQCGPUJKOWGNHLC-XUNDIBCOSA-N
XLogP0.61
TPSA178.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 50.61
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-[(1R)-2-oxocyclohexyl]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57089734
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(3-methoxycarbonyloxan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70067013
tert-butyl (4R)-4-(cyclohexylmethyl)-5-(3-methoxycarbonyloxan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70067018
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-adamantyloxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 16121248
methyl (3aR,4R,6R,7aS)-3-acetyl-6-(1-adamantyloxy)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 16121357
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1([C@H]2CCCCC2=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-[(1R)-2-oxocyclohexyl]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is QCGPUJKOWGNHLC-XUNDIBCOSA-N. The full InChI is InChI=1S/C25H33NO13/c1-12(27)26-20-18(38-24(26)33)10-25(23(32)34-5,16-8-6-7-9-17(16)31)39-22(20)21(37-15(4)30)19(36-14(3)29)11-35-13(2)28/h16,18-22H,6-11H2,1-5H3/t16-,18-,19+,20+,21+,22+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 555.53 g/mol, XLogP of 0.61, 8 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-[(1R)-2-oxocyclohexyl]-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 102428812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).