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

C29H29Cl3N4O5 — CID 11192869

IUPAC[(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C29H29Cl3N4O5/c30-29(31,32)28(33)41-27-24(35-36-34)26(39-18-22-14-8-3-9-15-22)25(38-17-21-12-6-2-7-13-21)23(40-27)19-37-16-20-10-4-1-5-11-20/h1-15,23-27,33H,16-19H2/b33-28+/t23-,24-,25-,26-,27?/m1/s1
InChIKeyUNTPMXAMWXTTHZ-GWQAYNFQSA-N
MW619.93 g/mol
LogP7.14
Rot. Bonds12

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

[(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 11192869) has the molecular formula C29H29Cl3N4O5 and a molecular weight of 619.93 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID11192869
Molecular FormulaC29H29Cl3N4O5
Molecular Weight619.93 g/mol
Exact Mass618.12
IUPAC Name[(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C29H29Cl3N4O5/c30-29(31,32)28(33)41-27-24(35-36-34)26(39-18-22-14-8-3-9-15-22)25(38-17-21-12-6-2-7-13-21)23(40-27)19-37-16-20-10-4-1-5-11-20/h1-15,23-27,33H,16-19H2/b33-28+/t23-,24-,25-,26-,27?/m1/s1
InChIKeyUNTPMXAMWXTTHZ-GWQAYNFQSA-N
XLogP7.14
TPSA118.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.93
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 11192869) is [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is UNTPMXAMWXTTHZ-GWQAYNFQSA-N. The full InChI is InChI=1S/C29H29Cl3N4O5/c30-29(31,32)28(33)41-27-24(35-36-34)26(39-18-22-14-8-3-9-15-22)25(38-17-21-12-6-2-7-13-21)23(40-27)19-37-16-20-10-4-1-5-11-20/h1-15,23-27,33H,16-19H2/b33-28+/t23-,24-,25-,26-,27?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 619.93 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11192869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).