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

C44H50O16 — CID 91309719

IUPAC(3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione
SMILESCC1CCC(C)C2(C1)OC(=O)C(C=CC=CC=C1C(=O)OC3(CCC4(CC3)OC(=O)/C(=C/C=C/C=C/C3=C(O)OC5(CC(C)CCC5C)OC3=O)C(O)O4)OC1=O)=C(O)O2
InChIInChI=1S/C44H50O16/c1-25-15-17-27(3)43(23-25)57-37(49)31(38(50)58-43)13-9-5-7-11-29-33(45)53-41(54-34(29)46)19-21-42(22-20-41)55-35(47)30(36(48)56-42)12-8-6-10-14-32-39(51)59-44(60-40(32)52)24-26(2)16-18-28(44)4/h5-14,25-28,33,45,49,51H,15-24H2,1-4H3/b7-5+,8-6?,13-9+,14-10?,29-11+,30-12-
InChIKeyOWLUUJHTAKJHKT-OMQZEYJESA-N
MW834.87 g/mol
LogP6.01
Rot. Bonds6

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

(3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione (PubChem CID 91309719) has the molecular formula C44H50O16 and a molecular weight of 834.87 g/mol. Its IUPAC name is (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione.

Molecular Properties

Compound Name(3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione
PubChem CID91309719
Molecular FormulaC44H50O16
Molecular Weight834.87 g/mol
Exact Mass834.31
IUPAC Name(3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione
SMILESCC1CCC(C)C2(C1)OC(=O)C(C=CC=CC=C1C(=O)OC3(CCC4(CC3)OC(=O)/C(=C/C=C/C=C/C3=C(O)OC5(CC(C)CCC5C)OC3=O)C(O)O4)OC1=O)=C(O)O2
InChIInChI=1S/C44H50O16/c1-25-15-17-27(3)43(23-25)57-37(49)31(38(50)58-43)13-9-5-7-11-29-33(45)53-41(54-34(29)46)19-21-42(22-20-41)55-35(47)30(36(48)56-42)12-8-6-10-14-32-39(51)59-44(60-40(32)52)24-26(2)16-18-28(44)4/h5-14,25-28,33,45,49,51H,15-24H2,1-4H3/b7-5+,8-6?,13-9+,14-10?,29-11+,30-12-
InChIKeyOWLUUJHTAKJHKT-OMQZEYJESA-N
XLogP6.01
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 56.01
H-Bond Donors ≤ 53
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 (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione?
The IUPAC name of (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione (CID 91309719) is (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione.
What is the SMILES notation for (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione?
The canonical SMILES for (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione is CC1CCC(C)C2(C1)OC(=O)C(C=CC=CC=C1C(=O)OC3(CCC4(CC3)OC(=O)/C(=C/C=C/C=C/C3=C(O)OC5(CC(C)CCC5C)OC3=O)C(O)O4)OC1=O)=C(O)O2.
What is the InChIKey of (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione?
The InChIKey is OWLUUJHTAKJHKT-OMQZEYJESA-N. The full InChI is InChI=1S/C44H50O16/c1-25-15-17-27(3)43(23-25)57-37(49)31(38(50)58-43)13-9-5-7-11-29-33(45)53-41(54-34(29)46)19-21-42(22-20-41)55-35(47)30(36(48)56-42)12-8-6-10-14-32-39(51)59-44(60-40(32)52)24-26(2)16-18-28(44)4/h5-14,25-28,33,45,49,51H,15-24H2,1-4H3/b7-5+,8-6?,13-9+,14-10?,29-11+,30-12-.
What are the key properties of (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione?
(3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione has a molecular weight of 834.87 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-hydroxy-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-[5-(2-hydroxy-8,11-dimethyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-4,11,13-trione is sourced from PubChem (CID 91309719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).