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

C29H28Cl3NO7 — CID 101355074

IUPAC[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
SMILES[H]/N=C(/OC1OCC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H28Cl3NO7/c1-35-22-14-12-21(13-15-22)26(34)39-25-24(37-17-20-10-6-3-7-11-20)23(36-16-19-8-4-2-5-9-19)18-38-27(25)40-28(33)29(30,31)32/h2-15,23-25,27,33H,16-18H2,1H3/b33-28+/t23?,24-,25+,27?/m0/s1
InChIKeyZHPLSMYNEBLDOE-MTIQIRBZSA-N
MW608.90 g/mol
LogP6.11
Rot. Bonds10

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

[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 101355074) has the molecular formula C29H28Cl3NO7 and a molecular weight of 608.90 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
PubChem CID101355074
Molecular FormulaC29H28Cl3NO7
Molecular Weight608.90 g/mol
Exact Mass607.09
IUPAC Name[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
SMILES[H]/N=C(/OC1OCC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C29H28Cl3NO7/c1-35-22-14-12-21(13-15-22)26(34)39-25-24(37-17-20-10-6-3-7-11-20)23(36-16-19-8-4-2-5-9-19)18-38-27(25)40-28(33)29(30,31)32/h2-15,23-25,27,33H,16-18H2,1H3/b33-28+/t23?,24-,25+,27?/m0/s1
InChIKeyZHPLSMYNEBLDOE-MTIQIRBZSA-N
XLogP6.11
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.90
LogP ≤ 56.11
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

[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 11296236
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11585555
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate?
The IUPAC name of [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate (CID 101355074) is [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate is [H]/N=C(/OC1OCC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate?
The InChIKey is ZHPLSMYNEBLDOE-MTIQIRBZSA-N. The full InChI is InChI=1S/C29H28Cl3NO7/c1-35-22-14-12-21(13-15-22)26(34)39-25-24(37-17-20-10-6-3-7-11-20)23(36-16-19-8-4-2-5-9-19)18-38-27(25)40-28(33)29(30,31)32/h2-15,23-25,27,33H,16-18H2,1H3/b33-28+/t23?,24-,25+,27?/m0/s1.
What are the key properties of [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate?
[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 608.90 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 101355074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).