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

C12H16Cl3NO5 — CID 102257066

IUPACN-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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](CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H16Cl3NO5/c1-4-11(16-9(18)12(13,14)15)6(5-17)19-8-7(11)20-10(2,3)21-8/h4,6-8,17H,1,5H2,2-3H3,(H,16,18)/t6-,7+,8-,11+/m1/s1
InChIKeySHCXWUMWWVUSRW-UVMAFCGOSA-N
MW360.62 g/mol
LogP1.27
Rot. Bonds3

About N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide (PubChem CID 102257066) has the molecular formula C12H16Cl3NO5 and a molecular weight of 360.62 g/mol. Its IUPAC name is N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
PubChem CID102257066
Molecular FormulaC12H16Cl3NO5
Molecular Weight360.62 g/mol
Exact Mass359.01
IUPAC NameN-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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](CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H16Cl3NO5/c1-4-11(16-9(18)12(13,14)15)6(5-17)19-8-7(11)20-10(2,3)21-8/h4,6-8,17H,1,5H2,2-3H3,(H,16,18)/t6-,7+,8-,11+/m1/s1
InChIKeySHCXWUMWWVUSRW-UVMAFCGOSA-N
XLogP1.27
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.62
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)-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-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide (CID 102257066) is N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide?
The InChIKey is SHCXWUMWWVUSRW-UVMAFCGOSA-N. The full InChI is InChI=1S/C12H16Cl3NO5/c1-4-11(16-9(18)12(13,14)15)6(5-17)19-8-7(11)20-10(2,3)21-8/h4,6-8,17H,1,5H2,2-3H3,(H,16,18)/t6-,7+,8-,11+/m1/s1.
What are the key properties of N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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-(hydroxymethyl)-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 360.62 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-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 102257066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).