bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate

C47H64O22 — CID 163575072

IUPACbis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(CO)COC(=O)OCC(C)(COC(=O)OCc1ccccc1)C(=O)OCC.CCOC(=O)C1(C)COC(=O)OC1.CCOC(=O)C1(C)COC(=O)OC1.OCc1ccccc1
InChIInChI=1S/C24H32O11.2C8H12O5.C7H8O/c1-5-12-31-19(26)23(3,14-25)15-33-22(29)35-17-24(4,20(27)30-6-2)16-34-21(28)32-13-18-10-8-7-9-11-18;2*1-3-11-6(9)8(2)4-12-7(10)13-5-8;8-6-7-4-2-1-3-5-7/h5,7-11,25H,1,6,12-17H2,2-4H3;2*3-5H2,1-2H3;1-5,8H,6H2
InChIKeyGCSZQCKDHCBTRH-UHFFFAOYSA-N
MW981.01 g/mol
LogP5.41
Rot. Bonds19

About bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate

bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate (PubChem CID 163575072) has the molecular formula C47H64O22 and a molecular weight of 981.01 g/mol. Its IUPAC name is bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
PubChem CID163575072
Molecular FormulaC47H64O22
Molecular Weight981.01 g/mol
Exact Mass980.39
IUPAC Namebis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(CO)COC(=O)OCC(C)(COC(=O)OCc1ccccc1)C(=O)OCC.CCOC(=O)C1(C)COC(=O)OC1.CCOC(=O)C1(C)COC(=O)OC1.OCc1ccccc1
InChIInChI=1S/C24H32O11.2C8H12O5.C7H8O/c1-5-12-31-19(26)23(3,14-25)15-33-22(29)35-17-24(4,20(27)30-6-2)16-34-21(28)32-13-18-10-8-7-9-11-18;2*1-3-11-6(9)8(2)4-12-7(10)13-5-8;8-6-7-4-2-1-3-5-7/h5,7-11,25H,1,6,12-17H2,2-4H3;2*3-5H2,1-2H3;1-5,8H,6H2
InChIKeyGCSZQCKDHCBTRH-UHFFFAOYSA-N
XLogP5.41
TPSA287.78 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.01
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);oxiran-2-ylmethyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;phenylmethanol;propane;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 161357161
ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol
CID 159856778
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
[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
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069
prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
CID 159790585
[4-(diaminomethylideneamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;(4-methylphenyl)methanol;[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]phenyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;[4-(prop-1-en-2-ylamino)phenyl] 2-(hydroxymethyl)-2-methyl-3-[(4-methylphenyl)methoxycarbonyloxy]propanoate;acetate
CID 161448070
3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine
CID 161163783
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
CID 140942794
[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

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate (CID 163575072) is bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate is C=CCOC(=O)C(C)(CO)COC(=O)OCC(C)(COC(=O)OCc1ccccc1)C(=O)OCC.CCOC(=O)C1(C)COC(=O)OC1.CCOC(=O)C1(C)COC(=O)OC1.OCc1ccccc1.
What is the InChIKey of bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is GCSZQCKDHCBTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O11.2C8H12O5.C7H8O/c1-5-12-31-19(26)23(3,14-25)15-33-22(29)35-17-24(4,20(27)30-6-2)16-34-21(28)32-13-18-10-8-7-9-11-18;2*1-3-11-6(9)8(2)4-12-7(10)13-5-8;8-6-7-4-2-1-3-5-7/h5,7-11,25H,1,6,12-17H2,2-4H3;2*3-5H2,1-2H3;1-5,8H,6H2.
What are the key properties of bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 981.01 g/mol, XLogP of 5.41, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 163575072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).