3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate

C25H35NO13 — CID 177248736

IUPAC3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(=O)OC(C)(C)C)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H35NO13/c1-9-10-25(21(30)33-8)11-16-18(26(22(31)37-16)23(32)39-24(5,6)7)20(38-25)19(36-15(4)29)17(35-14(3)28)12-34-13(2)27/h9,16-20H,1,10-12H2,2-8H3/t16-,17+,18+,19+,20+,25+/m0/s1
InChIKeyNTKAQMUWDZKZHK-LREXCFAISA-N
MW557.55 g/mol
LogP1.81
Rot. Bonds9

About 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate

3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate (PubChem CID 177248736) has the molecular formula C25H35NO13 and a molecular weight of 557.55 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate
PubChem CID177248736
Molecular FormulaC25H35NO13
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC Name3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(=O)OC(C)(C)C)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H35NO13/c1-9-10-25(21(30)33-8)11-16-18(26(22(31)37-16)23(32)39-24(5,6)7)20(38-25)19(36-15(4)29)17(35-14(3)28)12-34-13(2)27/h9,16-20H,1,10-12H2,2-8H3/t16-,17+,18+,19+,20+,25+/m0/s1
InChIKeyNTKAQMUWDZKZHK-LREXCFAISA-N
XLogP1.81
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate (CID 177248736) is 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate is C=CC[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(=O)OC(C)(C)C)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate?
The InChIKey is NTKAQMUWDZKZHK-LREXCFAISA-N. The full InChI is InChI=1S/C25H35NO13/c1-9-10-25(21(30)33-8)11-16-18(26(22(31)37-16)23(32)39-24(5,6)7)20(38-25)19(36-15(4)29)17(35-14(3)28)12-34-13(2)27/h9,16-20H,1,10-12H2,2-8H3/t16-,17+,18+,19+,20+,25+/m0/s1.
What are the key properties of 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate?
3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate has a molecular weight of 557.55 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-methyl (3aR,4R,6R,7aS)-2-oxo-6-prop-2-enyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-3,6-dicarboxylate is sourced from PubChem (CID 177248736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).