[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate

C32H36Cl3NO10 — CID 71712954

About [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate

[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate (PubChem CID 71712954) has the molecular formula C32H36Cl3NO10 and a molecular weight of 701.00 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 71712954
• Molecular Formula: C32H36Cl3NO10
• Molecular Weight: 701.00 g/mol
• Exact Mass: 699.14
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C32H36Cl3NO10/c1-20(37)13-15-25(39)41-19-24-27(42-17-22-9-5-3-6-10-22)28(43-18-23-11-7-4-8-12-23)29(45-26(40)16-14-21(2)38)30(44-24)46-31(36)32(33,34)35/h3-12,24,27-30,36H,13-19H2,1-2H3/b36-31+/t24-,27-,28+,29+,30-/m1/s1
• InChIKey: GLHUBBVURNBRKB-FMOKYNJRSA-N
• XLogP: 5.44
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate (CID 71712954) is [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

The InChIKey is GLHUBBVURNBRKB-FMOKYNJRSA-N. The full InChI is InChI=1S/C32H36Cl3NO10/c1-20(37)13-15-25(39)41-19-24-27(42-17-22-9-5-3-6-10-22)28(43-18-23-11-7-4-8-12-23)29(45-26(40)16-14-21(2)38)30(44-24)46-31(36)32(33,34)35/h3-12,24,27-30,36H,13-19H2,1-2H3/b36-31+/t24-,27-,28+,29+,30-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 701.00 g/mol, XLogP of 5.44, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 71712954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).