N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide

C22H28Cl3NO6 — CID 132583492

IUPACN-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@]1(NC(=O)C(Cl)(Cl)Cl)[C@H]([C@H](CO)CCOCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H28Cl3NO6/c1-4-21(26-19(28)22(23,24)25)16(30-18-17(21)31-20(2,3)32-18)15(12-27)10-11-29-13-14-8-6-5-7-9-14/h4-9,15-18,27H,1,10-13H2,2-3H3,(H,26,28)/t15-,16-,17-,18+,21-/m0/s1
InChIKeyYCUCKRUWRNYUDC-HQMXNFIDSA-N
MW508.83 g/mol
LogP3.49
Rot. Bonds9

About N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide

N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide (PubChem CID 132583492) has the molecular formula C22H28Cl3NO6 and a molecular weight of 508.83 g/mol. Its IUPAC name is N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
PubChem CID132583492
Molecular FormulaC22H28Cl3NO6
Molecular Weight508.83 g/mol
Exact Mass507.10
IUPAC NameN-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@]1(NC(=O)C(Cl)(Cl)Cl)[C@H]([C@H](CO)CCOCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H28Cl3NO6/c1-4-21(26-19(28)22(23,24)25)16(30-18-17(21)31-20(2,3)32-18)15(12-27)10-11-29-13-14-8-6-5-7-9-14/h4-9,15-18,27H,1,10-13H2,2-3H3,(H,26,28)/t15-,16-,17-,18+,21-/m0/s1
InChIKeyYCUCKRUWRNYUDC-HQMXNFIDSA-N
XLogP3.49
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.83
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide (CID 132583492) is N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide is C=C[C@]1(NC(=O)C(Cl)(Cl)Cl)[C@H]([C@H](CO)CCOCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide?
The InChIKey is YCUCKRUWRNYUDC-HQMXNFIDSA-N. The full InChI is InChI=1S/C22H28Cl3NO6/c1-4-21(26-19(28)22(23,24)25)16(30-18-17(21)31-20(2,3)32-18)15(12-27)10-11-29-13-14-8-6-5-7-9-14/h4-9,15-18,27H,1,10-13H2,2-3H3,(H,26,28)/t15-,16-,17-,18+,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide?
N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide has a molecular weight of 508.83 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,6aR)-6-ethenyl-5-[(2S)-1-hydroxy-4-phenylmethoxybutan-2-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 132583492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).