[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C47H56O16 — CID 15498178

IUPAC[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCOc2ccc(C=O)cc2)COC(=O)CCCOc2ccc(C=O)cc2)C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C47H56O16/c1-44(2)62-32-47(5,33-63-44)43(54)61-31-46(4,41(52)57-27-36-11-7-6-8-12-36)30-60-42(53)45(3,28-58-39(50)13-9-23-55-37-19-15-34(25-48)16-20-37)29-59-40(51)14-10-24-56-38-21-17-35(26-49)18-22-38/h6-8,11-12,15-22,25-26H,9-10,13-14,23-24,27-33H2,1-5H3
InChIKeyFYKZQSPFDVRIIT-UHFFFAOYSA-N
MW876.95 g/mol
LogP6.05
Rot. Bonds25

About [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 15498178) has the molecular formula C47H56O16 and a molecular weight of 876.95 g/mol. Its IUPAC name is [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID15498178
Molecular FormulaC47H56O16
Molecular Weight876.95 g/mol
Exact Mass876.36
IUPAC Name[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCOc2ccc(C=O)cc2)COC(=O)CCCOc2ccc(C=O)cc2)C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C47H56O16/c1-44(2)62-32-47(5,33-63-44)43(54)61-31-46(4,41(52)57-27-36-11-7-6-8-12-36)30-60-42(53)45(3,28-58-39(50)13-9-23-55-37-19-15-34(25-48)16-20-37)29-59-40(51)14-10-24-56-38-21-17-35(26-49)18-22-38/h6-8,11-12,15-22,25-26H,9-10,13-14,23-24,27-33H2,1-5H3
InChIKeyFYKZQSPFDVRIIT-UHFFFAOYSA-N
XLogP6.05
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.95
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 15498180
(4-hydroxyphenyl)methyl 4-(4-formylphenoxy)butanoate
CID 142024607
[2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 75534897
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
CID 158921526
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate
CID 87668581
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
[2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 10996946
benzyl (4-formylphenyl) carbonate
CID 11334337
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 15498178) is [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCOc2ccc(C=O)cc2)COC(=O)CCCOc2ccc(C=O)cc2)C(=O)OCc2ccccc2)CO1.
What is the InChIKey of [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is FYKZQSPFDVRIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56O16/c1-44(2)62-32-47(5,33-63-44)43(54)61-31-46(4,41(52)57-27-36-11-7-6-8-12-36)30-60-42(53)45(3,28-58-39(50)13-9-23-55-37-19-15-34(25-48)16-20-37)29-59-40(51)14-10-24-56-38-21-17-35(26-49)18-22-38/h6-8,11-12,15-22,25-26H,9-10,13-14,23-24,27-33H2,1-5H3.
What are the key properties of [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 876.95 g/mol, XLogP of 6.05, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 15498178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).