12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione

C53H50O24 — CID 136657738

IUPAC12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione
SMILESCCC1(C)OC(=O)C(=CC=CC=CC2=C(O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC5(CCC6(CC5)OC(=O)C(=CC=CC=CC5=C(O)OC(C)(CC)OC5=O)C(=O)O6)OC3=O)C(=O)O4)OC2=O)C(=O)O1
InChIInChI=1S/C53H50O24/c1-5-48(3)66-36(54)30(37(55)67-48)16-10-7-12-18-32-40(58)70-50(71-41(32)59)22-26-52(27-23-50)74-44(62)34(45(63)75-52)20-14-9-15-21-35-46(64)76-53(77-47(35)65)28-24-51(25-29-53)72-42(60)33(43(61)73-51)19-13-8-11-17-31-38(56)68-49(4,6-2)69-39(31)57/h7-21,54,60,62H,5-6,22-29H2,1-4H3/b11-8?,12-7?,15-9?,16-10?,19-13?,20-14?,31-17-,32-18-,35-21-
InChIKeyOONHOWGELZXGDS-VBWOWOQWSA-N
MW1070.96 g/mol
LogP5.62
Rot. Bonds11

About 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione

12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione (PubChem CID 136657738) has the molecular formula C53H50O24 and a molecular weight of 1070.96 g/mol. Its IUPAC name is 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione.

Molecular Properties

Compound Name12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione
PubChem CID136657738
Molecular FormulaC53H50O24
Molecular Weight1070.96 g/mol
Exact Mass1070.27
IUPAC Name12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione
SMILESCCC1(C)OC(=O)C(=CC=CC=CC2=C(O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC5(CCC6(CC5)OC(=O)C(=CC=CC=CC5=C(O)OC(C)(CC)OC5=O)C(=O)O6)OC3=O)C(=O)O4)OC2=O)C(=O)O1
InChIInChI=1S/C53H50O24/c1-5-48(3)66-36(54)30(37(55)67-48)16-10-7-12-18-32-40(58)70-50(71-41(32)59)22-26-52(27-23-50)74-44(62)34(45(63)75-52)20-14-9-15-21-35-46(64)76-53(77-47(35)65)28-24-51(25-29-53)72-42(60)33(43(61)73-51)19-13-8-11-17-31-38(56)68-49(4,6-2)69-39(31)57/h7-21,54,60,62H,5-6,22-29H2,1-4H3/b11-8?,12-7?,15-9?,16-10?,19-13?,20-14?,31-17-,32-18-,35-21-
InChIKeyOONHOWGELZXGDS-VBWOWOQWSA-N
XLogP5.62
TPSA325.08 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.96
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione?
The IUPAC name of 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione (CID 136657738) is 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione.
What is the SMILES notation for 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione?
The canonical SMILES for 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione is CCC1(C)OC(=O)C(=CC=CC=CC2=C(O)OC3(CCC4(CC3)OC(=O)C(=CC=CC=CC3=C(O)OC5(CCC6(CC5)OC(=O)C(=CC=CC=CC5=C(O)OC(C)(CC)OC5=O)C(=O)O6)OC3=O)C(=O)O4)OC2=O)C(=O)O1.
What is the InChIKey of 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione?
The InChIKey is OONHOWGELZXGDS-VBWOWOQWSA-N. The full InChI is InChI=1S/C53H50O24/c1-5-48(3)66-36(54)30(37(55)67-48)16-10-7-12-18-32-40(58)70-50(71-41(32)59)22-26-52(27-23-50)74-44(62)34(45(63)75-52)20-14-9-15-21-35-46(64)76-53(77-47(35)65)28-24-51(25-29-53)72-42(60)33(43(61)73-51)19-13-8-11-17-31-38(56)68-49(4,6-2)69-39(31)57/h7-21,54,60,62H,5-6,22-29H2,1-4H3/b11-8?,12-7?,15-9?,16-10?,19-13?,20-14?,31-17-,32-18-,35-21-.
What are the key properties of 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione?
12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione has a molecular weight of 1070.96 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione is sourced from PubChem (CID 136657738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).