methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate

C26H30Cl3NO8 — CID 11261836

IUPACmethyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCOC(=O)[C@@](COCc1ccc(OC)cc1)(NC(=O)C(Cl)(Cl)Cl)[C@H]1O[C@H](OC)C[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30Cl3NO8/c1-33-19-11-9-18(10-12-19)14-36-16-25(24(32)35-3,30-23(31)26(27,28)29)22-20(13-21(34-2)38-22)37-15-17-7-5-4-6-8-17/h4-12,20-22H,13-16H2,1-3H3,(H,30,31)/t20-,21+,22+,25+/m1/s1
InChIKeyQNTWZVWSMAKHKU-KXEAFHOWSA-N
MW590.88 g/mol
LogP3.96
Rot. Bonds12

About methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate

methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate (PubChem CID 11261836) has the molecular formula C26H30Cl3NO8 and a molecular weight of 590.88 g/mol. Its IUPAC name is methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate
PubChem CID11261836
Molecular FormulaC26H30Cl3NO8
Molecular Weight590.88 g/mol
Exact Mass589.10
IUPAC Namemethyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCOC(=O)[C@@](COCc1ccc(OC)cc1)(NC(=O)C(Cl)(Cl)Cl)[C@H]1O[C@H](OC)C[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30Cl3NO8/c1-33-19-11-9-18(10-12-19)14-36-16-25(24(32)35-3,30-23(31)26(27,28)29)22-20(13-21(34-2)38-22)37-15-17-7-5-4-6-8-17/h4-12,20-22H,13-16H2,1-3H3,(H,30,31)/t20-,21+,22+,25+/m1/s1
InChIKeyQNTWZVWSMAKHKU-KXEAFHOWSA-N
XLogP3.96
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methanol
CID 56965248
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
CID 134940137
methyl (2R)-2-[(4-methoxyphenyl)methylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
CID 11639316
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
CID 101355074
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate (CID 11261836) is methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate is COC(=O)[C@@](COCc1ccc(OC)cc1)(NC(=O)C(Cl)(Cl)Cl)[C@H]1O[C@H](OC)C[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate?
The InChIKey is QNTWZVWSMAKHKU-KXEAFHOWSA-N. The full InChI is InChI=1S/C26H30Cl3NO8/c1-33-19-11-9-18(10-12-19)14-36-16-25(24(32)35-3,30-23(31)26(27,28)29)22-20(13-21(34-2)38-22)37-15-17-7-5-4-6-8-17/h4-12,20-22H,13-16H2,1-3H3,(H,30,31)/t20-,21+,22+,25+/m1/s1.
What are the key properties of methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate?
methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate has a molecular weight of 590.88 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate is sourced from PubChem (CID 11261836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).