N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide

C18H19Cl3N4O5 — CID 139345645

IUPACN-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](N=[N+]=[N-])[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H19Cl3N4O5/c1-2-8-27-16-13(23-17(26)18(19,20)21)12(24-25-22)14-11(29-16)9-28-15(30-14)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2,(H,23,26)/t11-,12-,13-,14-,15?,16+/m1/s1
InChIKeyDVOBHWIVQHAISE-ULFACSLRSA-N
MW477.73 g/mol
LogP3.56
Rot. Bonds6

About N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide

N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide (PubChem CID 139345645) has the molecular formula C18H19Cl3N4O5 and a molecular weight of 477.73 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
PubChem CID139345645
Molecular FormulaC18H19Cl3N4O5
Molecular Weight477.73 g/mol
Exact Mass476.04
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
SMILESC=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](N=[N+]=[N-])[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H19Cl3N4O5/c1-2-8-27-16-13(23-17(26)18(19,20)21)12(24-25-22)14-11(29-16)9-28-15(30-14)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2,(H,23,26)/t11-,12-,13-,14-,15?,16+/m1/s1
InChIKeyDVOBHWIVQHAISE-ULFACSLRSA-N
XLogP3.56
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide with MolForge

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Related Compounds

[(4aR,6S,7R,8S,8aR)-2-phenyl-6-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 139345702
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
N-[(2S,3R,4R,5S,6R)-5-[[(2S,4aR,6S,7R,8R,8aR)-2-phenyl-8-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-2,2,2-trichloroacetamide
CID 53376186
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
methyl (2R,3S,4S,5R,6R)-3-[[(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-acetyloxy-4-phenylmethoxy-6-prop-2-enoxyoxane-2-carboxylate
CID 101119847
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 102419427
[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 91471795
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide (CID 139345645) is N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide is C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](N=[N+]=[N-])[C@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
The InChIKey is DVOBHWIVQHAISE-ULFACSLRSA-N. The full InChI is InChI=1S/C18H19Cl3N4O5/c1-2-8-27-16-13(23-17(26)18(19,20)21)12(24-25-22)14-11(29-16)9-28-15(30-14)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2,(H,23,26)/t11-,12-,13-,14-,15?,16+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide?
N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide has a molecular weight of 477.73 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8R,8aS)-8-azido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 139345645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).