[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate

C58H68N2O21 — CID 159672943

IUPAC[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(OC(=O)OC2/C=C\CCCCC2)cc1.CCOC(=O)C(OC(=O)ON1C(=O)CCC1=O)c1ccc(OC(=O)OC2/C=C\CCCCC2)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1
InChIInChI=1S/C24H27NO10.C19H24O6.C15H17NO5/c1-2-31-22(28)21(34-24(30)35-25-19(26)14-15-20(25)27)16-10-12-18(13-11-16)33-23(29)32-17-8-6-4-3-5-7-9-17;1-2-23-18(21)17(20)14-10-12-16(13-11-14)25-19(22)24-15-8-6-4-3-5-7-9-15;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h6,8,10-13,17,21H,2-5,7,9,14-15H2,1H3;6,8,10-13,15,17,20H,2-5,7,9H2,1H3;4,6,8-11,13H,1-3,5,7H2/b2*8-6-;6-4-
InChIKeyMUFNPJOJZXFCBL-WVDBLIKLSA-N
MW1129.17 g/mol
LogP11.60
Rot. Bonds15

About [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate

[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate (PubChem CID 159672943) has the molecular formula C58H68N2O21 and a molecular weight of 1129.17 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate
PubChem CID159672943
Molecular FormulaC58H68N2O21
Molecular Weight1129.17 g/mol
Exact Mass1128.43
IUPAC Name[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(OC(=O)OC2/C=C\CCCCC2)cc1.CCOC(=O)C(OC(=O)ON1C(=O)CCC1=O)c1ccc(OC(=O)OC2/C=C\CCCCC2)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1
InChIInChI=1S/C24H27NO10.C19H24O6.C15H17NO5/c1-2-31-22(28)21(34-24(30)35-25-19(26)14-15-20(25)27)16-10-12-18(13-11-16)33-23(29)32-17-8-6-4-3-5-7-9-17;1-2-23-18(21)17(20)14-10-12-16(13-11-14)25-19(22)24-15-8-6-4-3-5-7-9-15;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h6,8,10-13,17,21H,2-5,7,9,14-15H2,1H3;6,8,10-13,15,17,20H,2-5,7,9H2,1H3;4,6,8-11,13H,1-3,5,7H2/b2*8-6-;6-4-
InChIKeyMUFNPJOJZXFCBL-WVDBLIKLSA-N
XLogP11.60
TPSA295.47 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.17
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate (CID 159672943) is [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(OC(=O)OC2/C=C\CCCCC2)cc1.CCOC(=O)C(OC(=O)ON1C(=O)CCC1=O)c1ccc(OC(=O)OC2/C=C\CCCCC2)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)OC1/C=C\CCCCC1.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate?
The InChIKey is MUFNPJOJZXFCBL-WVDBLIKLSA-N. The full InChI is InChI=1S/C24H27NO10.C19H24O6.C15H17NO5/c1-2-31-22(28)21(34-24(30)35-25-19(26)14-15-20(25)27)16-10-12-18(13-11-16)33-23(29)32-17-8-6-4-3-5-7-9-17;1-2-23-18(21)17(20)14-10-12-16(13-11-14)25-19(22)24-15-8-6-4-3-5-7-9-15;17-15(20-13-6-4-2-1-3-5-7-13)21-14-10-8-12(9-11-14)16(18)19/h6,8,10-13,17,21H,2-5,7,9,14-15H2,1H3;6,8,10-13,15,17,20H,2-5,7,9H2,1H3;4,6,8-11,13H,1-3,5,7H2/b2*8-6-;6-4-.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate?
[(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate has a molecular weight of 1129.17 g/mol, XLogP of 11.60, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetate;ethyl 2-[4-[(2E)-cyclooct-2-en-1-yl]oxycarbonyloxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 159672943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).