[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate

C49H82O14 — CID 163198880

IUPAC[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCCOC(=O)C(C)(COC(=O)C2COC(C)(C)OC2)OC(=O)C(C)(CO)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C49H82O14/c1-7-9-11-13-15-17-19-21-23-25-29-56-41-28-27-39(33-42(41)57-30-26-24-22-20-18-16-14-12-10-8-2)43(52)58-31-32-59-46(55)49(6,63-45(54)48(5,36-50)37-51)38-60-44(53)40-34-61-47(3,4)62-35-40/h27-28,33,40,50-51H,7-26,29-32,34-38H2,1-6H3
InChIKeyPSJWMLVFEIAGBT-UHFFFAOYSA-N
MW895.18 g/mol
LogP9.22
Rot. Bonds36

About [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate

[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate (PubChem CID 163198880) has the molecular formula C49H82O14 and a molecular weight of 895.18 g/mol. Its IUPAC name is [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate
PubChem CID163198880
Molecular FormulaC49H82O14
Molecular Weight895.18 g/mol
Exact Mass894.57
IUPAC Name[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCCOC(=O)C(C)(COC(=O)C2COC(C)(C)OC2)OC(=O)C(C)(CO)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C49H82O14/c1-7-9-11-13-15-17-19-21-23-25-29-56-41-28-27-39(33-42(41)57-30-26-24-22-20-18-16-14-12-10-8-2)43(52)58-31-32-59-46(55)49(6,63-45(54)48(5,36-50)37-51)38-60-44(53)40-34-61-47(3,4)62-35-40/h27-28,33,40,50-51H,7-26,29-32,34-38H2,1-6H3
InChIKeyPSJWMLVFEIAGBT-UHFFFAOYSA-N
XLogP9.22
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.18
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethyl 3,4-didodecoxybenzoate
CID 134691712
3,4-di(tridecoxy)benzoic acid
CID 66940296
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
CID 102069172
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
[2,2-bis(azidomethyl)-3-(3,4-didodecoxybenzoyl)oxypropyl] 3,4-didodecoxybenzoate
CID 102114631

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate (CID 163198880) is [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate is CCCCCCCCCCCCOc1ccc(C(=O)OCCOC(=O)C(C)(COC(=O)C2COC(C)(C)OC2)OC(=O)C(C)(CO)CO)cc1OCCCCCCCCCCCC.
What is the InChIKey of [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is PSJWMLVFEIAGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82O14/c1-7-9-11-13-15-17-19-21-23-25-29-56-41-28-27-39(33-42(41)57-30-26-24-22-20-18-16-14-12-10-8-2)43(52)58-31-32-59-46(55)49(6,63-45(54)48(5,36-50)37-51)38-60-44(53)40-34-61-47(3,4)62-35-40/h27-28,33,40,50-51H,7-26,29-32,34-38H2,1-6H3.
What are the key properties of [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate?
[3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 895.18 g/mol, XLogP of 9.22, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-didodecoxybenzoyl)oxyethoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methyl-3-oxopropyl] 2,2-dimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 163198880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).