[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

C44H34Cl3NO11 — CID 138965163

IUPAC[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@@H]1OC(COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C44H34Cl3NO11/c45-44(46,47)42(48)59-41-37(58-40(51)28-18-8-3-9-19-28)36(57-39(50)27-16-6-2-7-17-27)35(56-38(49)26-14-4-1-5-15-26)34(55-41)25-54-43(52)53-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-37,41,48H,24-25H2/b48-42+/t34?,35-,36?,37?,41+/m1/s1
InChIKeyJZXXINIJPDNHLX-MYELKSKESA-N
MW859.11 g/mol
LogP8.72
Rot. Bonds11

About [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 138965163) has the molecular formula C44H34Cl3NO11 and a molecular weight of 859.11 g/mol. Its IUPAC name is [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
PubChem CID138965163
Molecular FormulaC44H34Cl3NO11
Molecular Weight859.11 g/mol
Exact Mass857.12
IUPAC Name[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@@H]1OC(COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C44H34Cl3NO11/c45-44(46,47)42(48)59-41-37(58-40(51)28-18-8-3-9-19-28)36(57-39(50)27-16-6-2-7-17-27)35(56-38(49)26-14-4-1-5-15-26)34(55-41)25-54-43(52)53-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-37,41,48H,24-25H2/b48-42+/t34?,35-,36?,37?,41+/m1/s1
InChIKeyJZXXINIJPDNHLX-MYELKSKESA-N
XLogP8.72
TPSA156.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.11
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 138965163) is [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@@H]1OC(COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The InChIKey is JZXXINIJPDNHLX-MYELKSKESA-N. The full InChI is InChI=1S/C44H34Cl3NO11/c45-44(46,47)42(48)59-41-37(58-40(51)28-18-8-3-9-19-28)36(57-39(50)27-16-6-2-7-17-27)35(56-38(49)26-14-4-1-5-15-26)34(55-41)25-54-43(52)53-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-37,41,48H,24-25H2/b48-42+/t34?,35-,36?,37?,41+/m1/s1.
What are the key properties of [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
[(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 859.11 g/mol, XLogP of 8.72, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-dibenzoyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 138965163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).