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

C29H30Cl3NO5 — CID 11071951

IUPAC[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H30Cl3NO5/c1-20-24(34-17-21-11-5-2-6-12-21)25(35-18-22-13-7-3-8-14-22)26(36-19-23-15-9-4-10-16-23)27(37-20)38-28(33)29(30,31)32/h2-16,20,24-27,33H,17-19H2,1H3/b33-28+/t20-,24+,25+,26-,27?/m0/s1
InChIKeyUKYLUZBNQWVCNG-MYDSTXRSSA-N
MW578.92 g/mol
LogP6.85
Rot. Bonds10

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

[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 11071951) has the molecular formula C29H30Cl3NO5 and a molecular weight of 578.92 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID11071951
Molecular FormulaC29H30Cl3NO5
Molecular Weight578.92 g/mol
Exact Mass577.12
IUPAC Name[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H30Cl3NO5/c1-20-24(34-17-21-11-5-2-6-12-21)25(35-18-22-13-7-3-8-14-22)26(36-19-23-15-9-4-10-16-23)27(37-20)38-28(33)29(30,31)32/h2-16,20,24-27,33H,17-19H2,1H3/b33-28+/t20-,24+,25+,26-,27?/m0/s1
InChIKeyUKYLUZBNQWVCNG-MYDSTXRSSA-N
XLogP6.85
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 11071951) is [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is UKYLUZBNQWVCNG-MYDSTXRSSA-N. The full InChI is InChI=1S/C29H30Cl3NO5/c1-20-24(34-17-21-11-5-2-6-12-21)25(35-18-22-13-7-3-8-14-22)26(36-19-23-15-9-4-10-16-23)27(37-20)38-28(33)29(30,31)32/h2-16,20,24-27,33H,17-19H2,1H3/b33-28+/t20-,24+,25+,26-,27?/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 578.92 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11071951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).