2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C29H30Cl3NO6 — CID 71762848

IUPAC2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C29H30Cl3NO6/c30-29(31,32)28(35)33-24-26(38-18-22-14-8-3-9-15-22)25(37-17-21-12-6-2-7-13-21)23(39-27(24)34)19-36-16-20-10-4-1-5-11-20/h1-15,23-27,34H,16-19H2,(H,33,35)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyOIQWGYHAPVOIGA-SEFGFODJSA-N
MW594.92 g/mol
LogP4.95
Rot. Bonds11

About 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 71762848) has the molecular formula C29H30Cl3NO6 and a molecular weight of 594.92 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID71762848
Molecular FormulaC29H30Cl3NO6
Molecular Weight594.92 g/mol
Exact Mass593.11
IUPAC Name2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C29H30Cl3NO6/c30-29(31,32)28(35)33-24-26(38-18-22-14-8-3-9-15-22)25(37-17-21-12-6-2-7-13-21)23(39-27(24)34)19-36-16-20-10-4-1-5-11-20/h1-15,23-27,34H,16-19H2,(H,33,35)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyOIQWGYHAPVOIGA-SEFGFODJSA-N
XLogP4.95
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
N-[(2S,3R,4R,5S,6R)-5-[[(2S,4aR,6S,7R,8R,8aR)-2-phenyl-8-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
CID 53376186
2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11040554
[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate
CID 11136192
N-[5-fluoro-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 72762659
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 71762848) is 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is O=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is OIQWGYHAPVOIGA-SEFGFODJSA-N. The full InChI is InChI=1S/C29H30Cl3NO6/c30-29(31,32)28(35)33-24-26(38-18-22-14-8-3-9-15-22)25(37-17-21-12-6-2-7-13-21)23(39-27(24)34)19-36-16-20-10-4-1-5-11-20/h1-15,23-27,34H,16-19H2,(H,33,35)/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 594.92 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 71762848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).