[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate

C70H78N6O28 — CID 167559076

IUPAC[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate
SMILESC[C@@]1(C(=O)ON2C(=O)CCC2=O)CC/C=C\C(OC(=O)ON2C(=O)CCC2=O)CC1.C[C@@]1(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC/C=C\C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.O=C(OC1/C=C\CCCCC1)ON1C(=O)CCC1=O.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1
InChIInChI=1S/C23H22N2O9.C19H22N2O9.C15H17NO5.C13H17NO5/c1-23(21(26)32-19-9-5-16(6-10-19)24(28)29)14-3-2-4-18(13-15-23)33-22(27)34-20-11-7-17(8-12-20)25(30)31;1-19(17(26)29-20-13(22)5-6-14(20)23)10-3-2-4-12(9-11-19)28-18(27)30-21-15(24)7-8-16(21)25;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19;15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10/h2,4-12,18H,3,13-15H2,1H3;2,4,12H,3,5-11H2,1H3;4,6,8-11,13H,1-3,5,7H2;4,6,10H,1-3,5,7-9H2/b2*4-2-;2*6-4-/t18?,23-;12?,19-;;/m11../s1
InChIKeyDKDAKIOLFFZSGY-LXZKODCWSA-N
MW1451.41 g/mol
LogP12.54
Rot. Bonds15

About [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate

[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate (PubChem CID 167559076) has the molecular formula C70H78N6O28 and a molecular weight of 1451.41 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate
PubChem CID167559076
Molecular FormulaC70H78N6O28
Molecular Weight1451.41 g/mol
Exact Mass1450.49
IUPAC Name[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate
SMILESC[C@@]1(C(=O)ON2C(=O)CCC2=O)CC/C=C\C(OC(=O)ON2C(=O)CCC2=O)CC1.C[C@@]1(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC/C=C\C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.O=C(OC1/C=C\CCCCC1)ON1C(=O)CCC1=O.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1
InChIInChI=1S/C23H22N2O9.C19H22N2O9.C15H17NO5.C13H17NO5/c1-23(21(26)32-19-9-5-16(6-10-19)24(28)29)14-3-2-4-18(13-15-23)33-22(27)34-20-11-7-17(8-12-20)25(30)31;1-19(17(26)29-20-13(22)5-6-14(20)23)10-3-2-4-12(9-11-19)28-18(27)30-21-15(24)7-8-16(21)25;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19;15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10/h2,4-12,18H,3,13-15H2,1H3;2,4,12H,3,5-11H2,1H3;4,6,8-11,13H,1-3,5,7H2;4,6,10H,1-3,5,7-9H2/b2*4-2-;2*6-4-/t18?,23-;12?,19-;;/m11../s1
InChIKeyDKDAKIOLFFZSGY-LXZKODCWSA-N
XLogP12.54
TPSA436.28 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.41
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate (CID 167559076) is [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate is C[C@@]1(C(=O)ON2C(=O)CCC2=O)CC/C=C\C(OC(=O)ON2C(=O)CCC2=O)CC1.C[C@@]1(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC/C=C\C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.O=C(OC1/C=C\CCCCC1)ON1C(=O)CCC1=O.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate?
The InChIKey is DKDAKIOLFFZSGY-LXZKODCWSA-N. The full InChI is InChI=1S/C23H22N2O9.C19H22N2O9.C15H17NO5.C13H17NO5/c1-23(21(26)32-19-9-5-16(6-10-19)24(28)29)14-3-2-4-18(13-15-23)33-22(27)34-20-11-7-17(8-12-20)25(30)31;1-19(17(26)29-20-13(22)5-6-14(20)23)10-3-2-4-12(9-11-19)28-18(27)30-21-15(24)7-8-16(21)25;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19;15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10/h2,4-12,18H,3,13-15H2,1H3;2,4,12H,3,5-11H2,1H3;4,6,8-11,13H,1-3,5,7H2;4,6,10H,1-3,5,7-9H2/b2*4-2-;2*6-4-/t18?,23-;12?,19-;;/m11../s1.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate?
[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate has a molecular weight of 1451.41 g/mol, XLogP of 12.54, 15 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) (1R,4E)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-1-methylcyclooct-4-ene-1-carboxylate;(4-nitrophenyl) (1R,4E)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 167559076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).