[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C27H28Cl6N2O8 — CID 101220437

IUPAC[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C27H28Cl6N2O8/c1-16(36)38-14-19-21(39-12-17-8-4-2-5-9-17)22(40-13-18-10-6-3-7-11-18)20(35-25(37)41-15-26(28,29)30)23(42-19)43-24(34)27(31,32)33/h2-11,19-23,34H,12-15H2,1H3,(H,35,37)/b34-24+/t19-,20-,21-,22-,23+/m1/s1
InChIKeyVQUCCYSGYXKWBN-ZXQCKEIJSA-N
MW721.25 g/mol
LogP6.27
Rot. Bonds11

About [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 101220437) has the molecular formula C27H28Cl6N2O8 and a molecular weight of 721.25 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID101220437
Molecular FormulaC27H28Cl6N2O8
Molecular Weight721.25 g/mol
Exact Mass718.00
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C27H28Cl6N2O8/c1-16(36)38-14-19-21(39-12-17-8-4-2-5-9-17)22(40-13-18-10-6-3-7-11-18)20(35-25(37)41-15-26(28,29)30)23(42-19)43-24(34)27(31,32)33/h2-11,19-23,34H,12-15H2,1H3,(H,35,37)/b34-24+/t19-,20-,21-,22-,23+/m1/s1
InChIKeyVQUCCYSGYXKWBN-ZXQCKEIJSA-N
XLogP6.27
TPSA125.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.25
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 101220437) is [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is VQUCCYSGYXKWBN-ZXQCKEIJSA-N. The full InChI is InChI=1S/C27H28Cl6N2O8/c1-16(36)38-14-19-21(39-12-17-8-4-2-5-9-17)22(40-13-18-10-6-3-7-11-18)20(35-25(37)41-15-26(28,29)30)23(42-19)43-24(34)27(31,32)33/h2-11,19-23,34H,12-15H2,1H3,(H,35,37)/b34-24+/t19-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 721.25 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101220437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).