[(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate

C29H28Cl3NO6 — CID 139250264

About [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate

[(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (PubChem CID 139250264) has the molecular formula C29H28Cl3NO6 and a molecular weight of 592.90 g/mol. Its IUPAC name is [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 139250264
• Molecular Formula: C29H28Cl3NO6
• Molecular Weight: 592.90 g/mol
• Exact Mass: 591.10
• IUPAC Name: [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C29H28Cl3NO6/c30-29(31,32)28(33)39-27-25(35-17-20-12-6-2-7-13-20)24(34-16-19-10-4-1-5-11-19)23-22(37-27)18-36-26(38-23)21-14-8-3-9-15-21/h1-15,22-27,33H,16-18H2/b33-28+/t22-,23-,24+,25+,26-,27?/m1/s1
• InChIKey: RUWQCKVLXFTLBX-ZBQPCBFXSA-N
• XLogP: 6.36
• TPSA: 79.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate (CID 139250264) is [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

The InChIKey is RUWQCKVLXFTLBX-ZBQPCBFXSA-N. The full InChI is InChI=1S/C29H28Cl3NO6/c30-29(31,32)28(33)39-27-25(35-17-20-12-6-2-7-13-20)24(34-16-19-10-4-1-5-11-19)23-22(37-27)18-36-26(38-23)21-14-8-3-9-15-21/h1-15,22-27,33H,16-18H2/b33-28+/t22-,23-,24+,25+,26-,27?/m1/s1.

What are the key properties of [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate?

[(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate has a molecular weight of 592.90 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 139250264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).