2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine

C36H38Cl3NO6 — CID 140553904

IUPAC2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
SMILESNC(OC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H38Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25,40H2/t30?,31-,32-,33+,34?,35?/m1/s1
InChIKeyGBVFDUFBQCKRQG-JARYUCLRSA-N
MW687.06 g/mol
LogP7.36
Rot. Bonds15

About 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine

2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine (PubChem CID 140553904) has the molecular formula C36H38Cl3NO6 and a molecular weight of 687.06 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine.

Molecular Properties

Compound Name2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
PubChem CID140553904
Molecular FormulaC36H38Cl3NO6
Molecular Weight687.06 g/mol
Exact Mass685.18
IUPAC Name2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
SMILESNC(OC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H38Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25,40H2/t30?,31-,32-,33+,34?,35?/m1/s1
InChIKeyGBVFDUFBQCKRQG-JARYUCLRSA-N
XLogP7.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 147610051
1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine
CID 70142201
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(2S,3R,4S,5R,6R)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963520
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3R,4S,5R,6R)-2-(1-chloroprop-2-enoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67563296
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
The IUPAC name of 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine (CID 140553904) is 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine.
What is the SMILES notation for 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
The canonical SMILES for 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine is NC(OC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
The InChIKey is GBVFDUFBQCKRQG-JARYUCLRSA-N. The full InChI is InChI=1S/C36H38Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25,40H2/t30?,31-,32-,33+,34?,35?/m1/s1.
What are the key properties of 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine has a molecular weight of 687.06 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine is sourced from PubChem (CID 140553904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).