2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione

C33H30O8 — CID 91320486

IUPAC2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC1(C2=CCCC=C2)OC(=O)C(=CC=C(CC=C2C(=O)OC(C)(C3=CCCC=C3)OC2=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C33H30O8/c1-32(24-14-8-4-9-15-24)38-28(34)26(29(35)39-32)20-18-23(22-12-6-3-7-13-22)19-21-27-30(36)40-33(2,41-31(27)37)25-16-10-5-11-17-25/h3,6-8,10,12-18,20-21H,4-5,9,11,19H2,1-2H3/b23-18?,26-20-,27-21-
InChIKeyBZMIVFPBNXWPRR-QSVKGSGSSA-N
MW554.60 g/mol
LogP5.50
Rot. Bonds6

About 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione

2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 91320486) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID91320486
Molecular FormulaC33H30O8
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC1(C2=CCCC=C2)OC(=O)C(=CC=C(CC=C2C(=O)OC(C)(C3=CCCC=C3)OC2=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C33H30O8/c1-32(24-14-8-4-9-15-24)38-28(34)26(29(35)39-32)20-18-23(22-12-6-3-7-13-22)19-21-27-30(36)40-33(2,41-31(27)37)25-16-10-5-11-17-25/h3,6-8,10,12-18,20-21H,4-5,9,11,19H2,1-2H3/b23-18?,26-20-,27-21-
InChIKeyBZMIVFPBNXWPRR-QSVKGSGSSA-N
XLogP5.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexa-1,5-dien-1-yl-5-[(2E,4E)-5-(2-cyclohexa-1,5-dien-1-yl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 89375628
5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid
CID 88992915
4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione
CID 142011861
(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one
CID 59924251
5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one
CID 163959140
10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one
CID 123829053
5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
CID 2174504
(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
CID 144619671
2-benzyl-3-cyclohexa-1,5-dien-1-yl-3-ethoxyisoindol-1-one
CID 141210990
1-cyclohexa-1,5-dien-1-yl-N-methyl-1-phenylmethanimine
CID 142890408
2,2-dimethyl-5-(3-naphthalen-2-ylprop-2-enylidene)-1,3-dioxane-4,6-dione
CID 155101101
(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione
CID 87276475

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 91320486) is 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione is CC1(C2=CCCC=C2)OC(=O)C(=CC=C(CC=C2C(=O)OC(C)(C3=CCCC=C3)OC2=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is BZMIVFPBNXWPRR-QSVKGSGSSA-N. The full InChI is InChI=1S/C33H30O8/c1-32(24-14-8-4-9-15-24)38-28(34)26(29(35)39-32)20-18-23(22-12-6-3-7-13-22)19-21-27-30(36)40-33(2,41-31(27)37)25-16-10-5-11-17-25/h3,6-8,10,12-18,20-21H,4-5,9,11,19H2,1-2H3/b23-18?,26-20-,27-21-.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 554.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-[5-(2-cyclohexa-1,5-dien-1-yl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-phenylpent-3-enylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 91320486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).