[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C19H21Cl3N2O7 — CID 71312726

IUPAC[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1NC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H21Cl3N2O7/c1-9(25)24-13-15(28-10(2)26)14-12(29-17(13)31-18(23)19(20,21)22)8-27-16(30-14)11-6-4-3-5-7-11/h3-7,12-17,23H,8H2,1-2H3,(H,24,25)/b23-18+/t12-,13-,14+,15-,16?,17-/m1/s1
InChIKeyBITIXZADLMPSAR-SSGPIUOESA-N
MW495.74 g/mol
LogP2.63
Rot. Bonds4

About [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 71312726) has the molecular formula C19H21Cl3N2O7 and a molecular weight of 495.74 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID71312726
Molecular FormulaC19H21Cl3N2O7
Molecular Weight495.74 g/mol
Exact Mass494.04
IUPAC Name[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1NC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H21Cl3N2O7/c1-9(25)24-13-15(28-10(2)26)14-12(29-17(13)31-18(23)19(20,21)22)8-27-16(30-14)11-6-4-3-5-7-11/h3-7,12-17,23H,8H2,1-2H3,(H,24,25)/b23-18+/t12-,13-,14+,15-,16?,17-/m1/s1
InChIKeyBITIXZADLMPSAR-SSGPIUOESA-N
XLogP2.63
TPSA116.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
[(4aR,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 102303245
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 91261038
[(6S,7S,8aS)-8-hydroxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 130360659
[(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 129142274
[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 132574125
[(2R,4aR,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 139250264
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 59664247
methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 139255538
[(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
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 71312726) is [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is [H]/N=C(/O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1NC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is BITIXZADLMPSAR-SSGPIUOESA-N. The full InChI is InChI=1S/C19H21Cl3N2O7/c1-9(25)24-13-15(28-10(2)26)14-12(29-17(13)31-18(23)19(20,21)22)8-27-16(30-14)11-6-4-3-5-7-11/h3-7,12-17,23H,8H2,1-2H3,(H,24,25)/b23-18+/t12-,13-,14+,15-,16?,17-/m1/s1.
What are the key properties of [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 495.74 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 71312726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).