methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C26H32Cl3NO10 — CID 10930180

About methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 10930180) has the molecular formula C26H32Cl3NO10 and a molecular weight of 624.90 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
• PubChem CID: 10930180
• Molecular Formula: C26H32Cl3NO10
• Molecular Weight: 624.90 g/mol
• Exact Mass: 623.11
• IUPAC Name: methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
• SMILES: [H]/N=C(/OC1O[C@@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C26H32Cl3NO10/c1-14(31)11-12-16(32)37-18-17(36-13-15-9-7-6-8-10-15)20(39-24(34)25(2,3)4)22(38-19(18)21(33)35-5)40-23(30)26(27,28)29/h6-10,17-20,22,30H,11-13H2,1-5H3/b30-23+/t17-,18-,19+,20+,22?/m0/s1
• InChIKey: YSHKNJJXHPCHMU-VGSRYZNZSA-N
• XLogP: 4.07
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 10930180) is methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/OC1O[C@@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

The InChIKey is YSHKNJJXHPCHMU-VGSRYZNZSA-N. The full InChI is InChI=1S/C26H32Cl3NO10/c1-14(31)11-12-16(32)37-18-17(36-13-15-9-7-6-8-10-15)20(39-24(34)25(2,3)4)22(38-19(18)21(33)35-5)40-23(30)26(27,28)29/h6-10,17-20,22,30H,11-13H2,1-5H3/b30-23+/t17-,18-,19+,20+,22?/m0/s1.

What are the key properties of methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 624.90 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 10930180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).