[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C36H36Cl3NO6 — CID 59409928

IUPAC[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/b40-35+/t30?,31-,32-,33?,34-/m0/s1
InChIKeyLMICALCPRSCSMO-RNKJHCPPSA-N
MW685.04 g/mol
LogP8.05
Rot. Bonds14

About [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 59409928) has the molecular formula C36H36Cl3NO6 and a molecular weight of 685.04 g/mol. Its IUPAC name is [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID59409928
Molecular FormulaC36H36Cl3NO6
Molecular Weight685.04 g/mol
Exact Mass683.16
IUPAC Name[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/b40-35+/t30?,31-,32-,33?,34-/m0/s1
InChIKeyLMICALCPRSCSMO-RNKJHCPPSA-N
XLogP8.05
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 59409928) is [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LMICALCPRSCSMO-RNKJHCPPSA-N. The full InChI is InChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/b40-35+/t30?,31-,32-,33?,34-/m0/s1.
What are the key properties of [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 685.04 g/mol, XLogP of 8.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 59409928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).