[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C31H38O9 — CID 123230166

IUPAC[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCOc1cc(C=Cc2ccc(OC(=O)C3(C)COC(C)(C)OC3)cc2)cc(OC(=O)C2(C)COC(C)(C)OC2)c1
InChIInChI=1S/C31H38O9/c1-28(2)35-17-30(5,18-36-28)26(32)39-23-12-10-21(11-13-23)8-9-22-14-24(34-7)16-25(15-22)40-27(33)31(6)19-37-29(3,4)38-20-31/h8-16H,17-20H2,1-7H3
InChIKeyHIACKZOWBVYBSX-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.25
Rot. Bonds7

About [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 123230166) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID123230166
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCOc1cc(C=Cc2ccc(OC(=O)C3(C)COC(C)(C)OC3)cc2)cc(OC(=O)C2(C)COC(C)(C)OC2)c1
InChIInChI=1S/C31H38O9/c1-28(2)35-17-30(5,18-36-28)26(32)39-23-12-10-21(11-13-23)8-9-22-14-24(34-7)16-25(15-22)40-27(33)31(6)19-37-29(3,4)38-20-31/h8-16H,17-20H2,1-7H3
InChIKeyHIACKZOWBVYBSX-UHFFFAOYSA-N
XLogP5.25
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate with MolForge

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Related Compounds

[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate
CID 151290014
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305888
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
CID 46190891

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 123230166) is [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is COc1cc(C=Cc2ccc(OC(=O)C3(C)COC(C)(C)OC3)cc2)cc(OC(=O)C2(C)COC(C)(C)OC2)c1.
What is the InChIKey of [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is HIACKZOWBVYBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O9/c1-28(2)35-17-30(5,18-36-28)26(32)39-23-12-10-21(11-13-23)8-9-22-14-24(34-7)16-25(15-22)40-27(33)31(6)19-37-29(3,4)38-20-31/h8-16H,17-20H2,1-7H3.
What are the key properties of [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 123230166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).