methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C30H30Cl3NO7 — CID 129274139

IUPACmethyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/OC1OC(C(=O)OC)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H30Cl3NO7/c1-36-27(35)25-23(37-17-20-11-5-2-6-12-20)24(38-18-21-13-7-3-8-14-21)26(39-19-22-15-9-4-10-16-22)28(40-25)41-29(34)30(31,32)33/h2-16,23-26,28,34H,17-19H2,1H3/b34-29+
InChIKeyRFSNPNMOXWTTNC-RIHQVDFKSA-N
MW622.93 g/mol
LogP6.00
Rot. Bonds11

About methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 129274139) has the molecular formula C30H30Cl3NO7 and a molecular weight of 622.93 g/mol. Its IUPAC name is methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
PubChem CID129274139
Molecular FormulaC30H30Cl3NO7
Molecular Weight622.93 g/mol
Exact Mass621.11
IUPAC Namemethyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/OC1OC(C(=O)OC)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H30Cl3NO7/c1-36-27(35)25-23(37-17-20-11-5-2-6-12-20)24(38-18-21-13-7-3-8-14-21)26(39-19-22-15-9-4-10-16-22)28(40-25)41-29(34)30(31,32)33/h2-16,23-26,28,34H,17-19H2,1H3/b34-29+
InChIKeyRFSNPNMOXWTTNC-RIHQVDFKSA-N
XLogP6.00
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 56.00
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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Related Compounds

methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 11296236
methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 10930180
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 101213530
benzyl (2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 101219161
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 146661098

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 129274139) is methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/OC1OC(C(=O)OC)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The InChIKey is RFSNPNMOXWTTNC-RIHQVDFKSA-N. The full InChI is InChI=1S/C30H30Cl3NO7/c1-36-27(35)25-23(37-17-20-11-5-2-6-12-20)24(38-18-21-13-7-3-8-14-21)26(39-19-22-15-9-4-10-16-22)28(40-25)41-29(34)30(31,32)33/h2-16,23-26,28,34H,17-19H2,1H3/b34-29+.
What are the key properties of methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 622.93 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 129274139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).