3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

C33H34O14 — CID 173472070

IUPAC3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESC/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C)(CCC(=O)C(C)O)OC2=O)C(=O)O3)OC1=O
InChIInChI=1S/C33H34O14/c1-4-5-6-8-11-22-27(38)44-32(45-28(22)39)16-18-33(19-17-32)46-29(40)23(30(41)47-33)13-10-7-9-12-21-25(36)42-31(3,43-26(21)37)15-14-24(35)20(2)34/h4-13,20,34,36H,14-19H2,1-3H3/b5-4+,8-6+,10-7?,12-9?,22-11-,23-13-
InChIKeyXVSDYQPBQWSMMH-SBRIDXNTSA-N
MW654.62 g/mol
LogP3.04
Rot. Bonds9

About 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 173472070) has the molecular formula C33H34O14 and a molecular weight of 654.62 g/mol. Its IUPAC name is 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-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)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
PubChem CID173472070
Molecular FormulaC33H34O14
Molecular Weight654.62 g/mol
Exact Mass654.19
IUPAC Name3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESC/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C)(CCC(=O)C(C)O)OC2=O)C(=O)O3)OC1=O
InChIInChI=1S/C33H34O14/c1-4-5-6-8-11-22-27(38)44-32(45-28(22)39)16-18-33(19-17-32)46-29(40)23(30(41)47-33)13-10-7-9-12-21-25(36)42-31(3,43-26(21)37)15-14-24(35)20(2)34/h4-13,20,34,36H,14-19H2,1-3H3/b5-4+,8-6+,10-7?,12-9?,22-11-,23-13-
InChIKeyXVSDYQPBQWSMMH-SBRIDXNTSA-N
XLogP3.04
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-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)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 173472070) is 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-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)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-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)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is C/C=C/C=C/C=C1C(=O)OC2(CCC3(CC2)OC(=O)C(=CC=CC=CC2=C(O)OC(C)(CCC(=O)C(C)O)OC2=O)C(=O)O3)OC1=O.
What is the InChIKey of 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The InChIKey is XVSDYQPBQWSMMH-SBRIDXNTSA-N. The full InChI is InChI=1S/C33H34O14/c1-4-5-6-8-11-22-27(38)44-32(45-28(22)39)16-18-33(19-17-32)46-29(40)23(30(41)47-33)13-10-7-9-12-21-25(36)42-31(3,43-26(21)37)15-14-24(35)20(2)34/h4-13,20,34,36H,14-19H2,1-3H3/b5-4+,8-6+,10-7?,12-9?,22-11-,23-13-.
What are the key properties of 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-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 654.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-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 173472070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).