4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate

C39H57O14P — CID 21350518

IUPAC4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
SMILESCCOP(=O)(OCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)CO)cc1)OCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)COC)cc1
InChIInChI=1S/C39H57O14P/c1-11-51-54(45,52-26-38(6,7)24-49-34(43)30-14-12-28(13-15-30)32(41)47-22-36(2,3)20-40)53-27-39(8,9)25-50-35(44)31-18-16-29(17-19-31)33(42)48-23-37(4,5)21-46-10/h12-19,40H,11,20-27H2,1-10H3
InChIKeyDNZHUCKSNNGYMJ-UHFFFAOYSA-N
MW780.85 g/mol
LogP6.94
Rot. Bonds23

About 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate

4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate (PubChem CID 21350518) has the molecular formula C39H57O14P and a molecular weight of 780.85 g/mol. Its IUPAC name is 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
PubChem CID21350518
Molecular FormulaC39H57O14P
Molecular Weight780.85 g/mol
Exact Mass780.35
IUPAC Name4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
SMILESCCOP(=O)(OCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)CO)cc1)OCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)COC)cc1
InChIInChI=1S/C39H57O14P/c1-11-51-54(45,52-26-38(6,7)24-49-34(43)30-14-12-28(13-15-30)32(41)47-22-36(2,3)20-40)53-27-39(8,9)25-50-35(44)31-18-16-29(17-19-31)33(42)48-23-37(4,5)21-46-10/h12-19,40H,11,20-27H2,1-10H3
InChIKeyDNZHUCKSNNGYMJ-UHFFFAOYSA-N
XLogP6.94
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
4-O-tert-butyl 1-O-[3-[ethoxy(methyl)phosphoryl]oxy-2,2-dimethylpropyl] benzene-1,4-dicarboxylate;1-O-(3-hydroxy-2,2-dimethylpropyl) 4-O-propan-2-yl benzene-1,4-dicarboxylate
CID 90878088
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate
CID 20654498
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 22948301
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate
CID 160601943
4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
CID 22561503
(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate
CID 102314733
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid
CID 121474293

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate (CID 21350518) is 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate is CCOP(=O)(OCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)CO)cc1)OCC(C)(C)COC(=O)c1ccc(C(=O)OCC(C)(C)COC)cc1.
What is the InChIKey of 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate?
The InChIKey is DNZHUCKSNNGYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57O14P/c1-11-51-54(45,52-26-38(6,7)24-49-34(43)30-14-12-28(13-15-30)32(41)47-22-36(2,3)20-40)53-27-39(8,9)25-50-35(44)31-18-16-29(17-19-31)33(42)48-23-37(4,5)21-46-10/h12-19,40H,11,20-27H2,1-10H3.
What are the key properties of 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate?
4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate has a molecular weight of 780.85 g/mol, XLogP of 6.94, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 21350518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).