3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

C46H52O16 — CID 59839194

IUPAC3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESCC1CCC(C)C2(C1)OC(=O)C(/C=C/C=C/C=C1C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC5(CC(C)CCC5C(C)C)OC3=O)C(=O)O4)OC1=O)=C(O)O2
InChIInChI=1S/C46H52O16/c1-26(2)34-19-17-28(4)25-46(34)61-41(53)33(42(54)62-46)15-11-7-9-13-31-37(49)57-44(58-38(31)50)22-20-43(21-23-44)55-35(47)30(36(48)56-43)12-8-6-10-14-32-39(51)59-45(60-40(32)52)24-27(3)16-18-29(45)5/h6-15,26-29,34,51,53H,16-25H2,1-5H3/b8-6+,9-7+,14-10+,15-11+,30-12-,31-13-
InChIKeyIFMRLDNFOREPCX-QQHLLMHWSA-N
MW860.91 g/mol
LogP6.86
Rot. Bonds7

About 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 59839194) has the molecular formula C46H52O16 and a molecular weight of 860.91 g/mol. Its IUPAC name is 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

Molecular Properties

Compound Name3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
PubChem CID59839194
Molecular FormulaC46H52O16
Molecular Weight860.91 g/mol
Exact Mass860.33
IUPAC Name3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESCC1CCC(C)C2(C1)OC(=O)C(/C=C/C=C/C=C1C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC5(CC(C)CCC5C(C)C)OC3=O)C(=O)O4)OC1=O)=C(O)O2
InChIInChI=1S/C46H52O16/c1-26(2)34-19-17-28(4)25-46(34)61-41(53)33(42(54)62-46)15-11-7-9-13-31-37(49)57-44(58-38(31)50)22-20-43(21-23-44)55-35(47)30(36(48)56-43)12-8-6-10-14-32-39(51)59-45(60-40(32)52)24-27(3)16-18-29(45)5/h6-15,26-29,34,51,53H,16-25H2,1-5H3/b8-6+,9-7+,14-10+,15-11+,30-12-,31-13-
InChIKeyIFMRLDNFOREPCX-QQHLLMHWSA-N
XLogP6.86
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.91
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The IUPAC name of 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 59839194) is 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.
What is the SMILES notation for 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The canonical SMILES for 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is CC1CCC(C)C2(C1)OC(=O)C(/C=C/C=C/C=C1C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC5(CC(C)CCC5C(C)C)OC3=O)C(=O)O4)OC1=O)=C(O)O2.
What is the InChIKey of 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The InChIKey is IFMRLDNFOREPCX-QQHLLMHWSA-N. The full InChI is InChI=1S/C46H52O16/c1-26(2)34-19-17-28(4)25-46(34)61-41(53)33(42(54)62-46)15-11-7-9-13-31-37(49)57-44(58-38(31)50)22-20-43(21-23-44)55-35(47)30(36(48)56-43)12-8-6-10-14-32-39(51)59-45(60-40(32)52)24-27(3)16-18-29(45)5/h6-15,26-29,34,51,53H,16-25H2,1-5H3/b8-6+,9-7+,14-10+,15-11+,30-12-,31-13-.
What are the key properties of 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone has a molecular weight of 860.91 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-12-[(2E,4E)-5-(2-hydroxy-8-methyl-4-oxo-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is sourced from PubChem (CID 59839194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).