2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide

C30H28Cl3NO3 — CID 25170497

IUPAC2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide
SMILESC=CC[C@@H]1C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C30H28Cl3NO3/c1-2-12-25-19-20-26(34-28(35)30(31,32)33)27(37-25)21-36-29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-11,13-20,25-27H,1,12,21H2,(H,34,35)/t25-,26+,27-/m1/s1
InChIKeyBPBVYQPTOJGCDX-KWXIBIRDSA-N
MW556.92 g/mol
LogP6.75
Rot. Bonds9

About 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide

2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide (PubChem CID 25170497) has the molecular formula C30H28Cl3NO3 and a molecular weight of 556.92 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide
PubChem CID25170497
Molecular FormulaC30H28Cl3NO3
Molecular Weight556.92 g/mol
Exact Mass555.11
IUPAC Name2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide
SMILESC=CC[C@@H]1C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C30H28Cl3NO3/c1-2-12-25-19-20-26(34-28(35)30(31,32)33)27(37-25)21-36-29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-11,13-20,25-27H,1,12,21H2,(H,34,35)/t25-,26+,27-/m1/s1
InChIKeyBPBVYQPTOJGCDX-KWXIBIRDSA-N
XLogP6.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-5-(trityloxymethyl)oxolane-2,4-diol
CID 171126516
(2S,3S,4R,5R,6R)-4-phenylmethoxy-3,5-bis(prop-2-enoxy)-2-prop-2-enyl-6-(trityloxymethyl)oxane
CID 11072183
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11331964
2-phenyl-3-(trityloxymethyl)oxirane
CID 23443485
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
N-[2-hydroxy-4,5-dimethoxy-6-(trityloxymethyl)oxan-3-yl]acetamide
CID 171123946
[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
CID 171124699
[(2R,3R,4S,5S)-4,5,6-tris(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 57366047
[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
CID 146628802
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid
CID 146231174

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide (CID 25170497) is 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide is C=CC[C@@H]1C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide?
The InChIKey is BPBVYQPTOJGCDX-KWXIBIRDSA-N. The full InChI is InChI=1S/C30H28Cl3NO3/c1-2-12-25-19-20-26(34-28(35)30(31,32)33)27(37-25)21-36-29(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-11,13-20,25-27H,1,12,21H2,(H,34,35)/t25-,26+,27-/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide?
2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide has a molecular weight of 556.92 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2S,3S,6R)-6-prop-2-enyl-2-(trityloxymethyl)-3,6-dihydro-2H-pyran-3-yl]acetamide is sourced from PubChem (CID 25170497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).