[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C22H17Cl7N2O10 — CID 11146961

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H17Cl7N2O10/c1-5(32)37-4-8-16(38-6(2)33)17(39-7(3)34)15(20(40-8)41-21(30)22(27,28)29)31-18(35)9-10(19(31)36)12(24)14(26)13(25)11(9)23/h8,15-17,20,30H,4H2,1-3H3/b30-21+/t8-,15-,16-,17-,20+/m1/s1
InChIKeyFXNYGSGIRMMFRO-ZUHFRMEISA-N
MW717.55 g/mol
LogP4.78
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 11146961) has the molecular formula C22H17Cl7N2O10 and a molecular weight of 717.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID11146961
Molecular FormulaC22H17Cl7N2O10
Molecular Weight717.55 g/mol
Exact Mass713.87
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H17Cl7N2O10/c1-5(32)37-4-8-16(38-6(2)33)17(39-7(3)34)15(20(40-8)41-21(30)22(27,28)29)31-18(35)9-10(19(31)36)12(24)14(26)13(25)11(9)23/h8,15-17,20,30H,4H2,1-3H3/b30-21+/t8-,15-,16-,17-,20+/m1/s1
InChIKeyFXNYGSGIRMMFRO-ZUHFRMEISA-N
XLogP4.78
TPSA158.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 11146961) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is FXNYGSGIRMMFRO-ZUHFRMEISA-N. The full InChI is InChI=1S/C22H17Cl7N2O10/c1-5(32)37-4-8-16(38-6(2)33)17(39-7(3)34)15(20(40-8)41-21(30)22(27,28)29)31-18(35)9-10(19(31)36)12(24)14(26)13(25)11(9)23/h8,15-17,20,30H,4H2,1-3H3/b30-21+/t8-,15-,16-,17-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 717.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11146961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).