[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C31H32Cl3NO7 — CID 59010119

IUPAC[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C31H32Cl3NO7/c1-21(36)40-28-27(39-19-24-15-9-4-10-16-24)26(38-18-23-13-7-3-8-14-23)25(20-37-17-22-11-5-2-6-12-22)41-29(28)42-30(35)31(32,33)34/h2-16,25-29,35H,17-20H2,1H3/b35-30+/t25?,26-,27+,28?,29+/m1/s1
InChIKeyPBGJEKBBQZONHS-RZSXQFNRSA-N
MW636.96 g/mol
LogP6.39
Rot. Bonds12

About [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 59010119) has the molecular formula C31H32Cl3NO7 and a molecular weight of 636.96 g/mol. Its IUPAC name is [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID59010119
Molecular FormulaC31H32Cl3NO7
Molecular Weight636.96 g/mol
Exact Mass635.12
IUPAC Name[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C31H32Cl3NO7/c1-21(36)40-28-27(39-19-24-15-9-4-10-16-24)26(38-18-23-13-7-3-8-14-23)25(20-37-17-22-11-5-2-6-12-22)41-29(28)42-30(35)31(32,33)34/h2-16,25-29,35H,17-20H2,1H3/b35-30+/t25?,26-,27+,28?,29+/m1/s1
InChIKeyPBGJEKBBQZONHS-RZSXQFNRSA-N
XLogP6.39
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 59010119) is [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/O[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is PBGJEKBBQZONHS-RZSXQFNRSA-N. The full InChI is InChI=1S/C31H32Cl3NO7/c1-21(36)40-28-27(39-19-24-15-9-4-10-16-24)26(38-18-23-13-7-3-8-14-23)25(20-37-17-22-11-5-2-6-12-22)41-29(28)42-30(35)31(32,33)34/h2-16,25-29,35H,17-20H2,1H3/b35-30+/t25?,26-,27+,28?,29+/m1/s1.
What are the key properties of [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 636.96 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 59010119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).