[(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate

C30H23Cl3F6N6O8 — CID 130335029

IUPAC[(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESC=C1N[C@H]2[C@H](CN3C(=O)c4ccccc4C3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIInChI=1S/C30H23Cl3F6N6O8/c1-12-40-20-18(9-44-21(46)14-4-2-3-5-15(14)22(44)47)41-24(42-25(49)52-11-26(31,32)33)45-10-19(28(50,51)27(20,45)43-12)53-23(48)16-8-13(29(34,35)36)6-7-17(16)30(37,38)39/h2-8,18-20,40,43,50-51H,1,9-11H2,(H,41,42,49)/t18-,19-,20-,27-/m0/s1
InChIKeyLEJYIMLYFSZPCJ-CRHQVGFKSA-N
MW815.89 g/mol
LogP3.11
Rot. Bonds5

About [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate

[(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 130335029) has the molecular formula C30H23Cl3F6N6O8 and a molecular weight of 815.89 g/mol. Its IUPAC name is [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
PubChem CID130335029
Molecular FormulaC30H23Cl3F6N6O8
Molecular Weight815.89 g/mol
Exact Mass814.05
IUPAC Name[(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESC=C1N[C@H]2[C@H](CN3C(=O)c4ccccc4C3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIInChI=1S/C30H23Cl3F6N6O8/c1-12-40-20-18(9-44-21(46)14-4-2-3-5-15(14)22(44)47)41-24(42-25(49)52-11-26(31,32)33)45-10-19(28(50,51)27(20,45)43-12)53-23(48)16-8-13(29(34,35)36)6-7-17(16)30(37,38)39/h2-8,18-20,40,43,50-51H,1,9-11H2,(H,41,42,49)/t18-,19-,20-,27-/m0/s1
InChIKeyLEJYIMLYFSZPCJ-CRHQVGFKSA-N
XLogP3.11
TPSA182.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (CID 130335029) is [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is C=C1N[C@H]2[C@H](CN3C(=O)c4ccccc4C3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1.
What is the InChIKey of [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is LEJYIMLYFSZPCJ-CRHQVGFKSA-N. The full InChI is InChI=1S/C30H23Cl3F6N6O8/c1-12-40-20-18(9-44-21(46)14-4-2-3-5-15(14)22(44)47)41-24(42-25(49)52-11-26(31,32)33)45-10-19(28(50,51)27(20,45)43-12)53-23(48)16-8-13(29(34,35)36)6-7-17(16)30(37,38)39/h2-8,18-20,40,43,50-51H,1,9-11H2,(H,41,42,49)/t18-,19-,20-,27-/m0/s1.
What are the key properties of [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
[(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 815.89 g/mol, XLogP of 3.11, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9S,10aS)-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-2-methylidene-6-(2,2,2-trichloroethoxycarbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 130335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).