2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide

C41H42Cl3NO7Si — CID 10327972

IUPAC2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide
SMILESCOc1ccc(CO[C@H]([C@H](CO)NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C41H42Cl3NO7Si/c1-48-32-22-18-30(19-23-32)27-50-38(39(37(26-46)45-40(47)41(42,43)44)51-28-31-20-24-33(49-2)25-21-31)29-52-53(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h3-25,37-39,46H,26-29H2,1-2H3,(H,45,47)/t37-,38+,39+/m0/s1
InChIKeyJQHAPPUAEQMVOS-LCKTVPPXSA-N
MW795.23 g/mol
LogP5.71
Rot. Bonds18

About 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide

2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide (PubChem CID 10327972) has the molecular formula C41H42Cl3NO7Si and a molecular weight of 795.23 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide
PubChem CID10327972
Molecular FormulaC41H42Cl3NO7Si
Molecular Weight795.23 g/mol
Exact Mass793.18
IUPAC Name2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide
SMILESCOc1ccc(CO[C@H]([C@H](CO)NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C41H42Cl3NO7Si/c1-48-32-22-18-30(19-23-32)27-50-38(39(37(26-46)45-40(47)41(42,43)44)51-28-31-20-24-33(49-2)25-21-31)29-52-53(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h3-25,37-39,46H,26-29H2,1-2H3,(H,45,47)/t37-,38+,39+/m0/s1
InChIKeyJQHAPPUAEQMVOS-LCKTVPPXSA-N
XLogP5.71
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.23
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
CID 177419114
2,2,2-trichloro-N-[(E,2S,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
CID 101468782
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide (CID 10327972) is 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide is COc1ccc(CO[C@H]([C@H](CO)NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide?
The InChIKey is JQHAPPUAEQMVOS-LCKTVPPXSA-N. The full InChI is InChI=1S/C41H42Cl3NO7Si/c1-48-32-22-18-30(19-23-32)27-50-38(39(37(26-46)45-40(47)41(42,43)44)51-28-31-20-24-33(49-2)25-21-31)29-52-53(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h3-25,37-39,46H,26-29H2,1-2H3,(H,45,47)/t37-,38+,39+/m0/s1.
What are the key properties of 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide?
2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide has a molecular weight of 795.23 g/mol, XLogP of 5.71, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2S,3R,4R)-1-hydroxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-triphenylsilyloxypentan-2-yl]acetamide is sourced from PubChem (CID 10327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).