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

C74H104O34 — CID 161357161

IUPACbis(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
SMILESC=CCOC(=O)C(C)(CO)COC(=O)OCC(C)(COC(=O)OCc1ccccc1)C(=O)OCC.CCC.CCOC(=O)C(C)(COC(=O)OCc1ccccc1)COC(=O)OCC(C)(CO)C(=O)OCC1CO1.CCOC(=O)C1(C)COC(=O)OC1.CCOC(=O)C1(C)COC(=O)OC1.OCc1ccccc1
InChIInChI=1S/C24H32O12.C24H32O11.2C8H12O5.C7H8O.C3H8/c1-4-30-20(27)24(3,15-35-21(28)33-10-17-8-6-5-7-9-17)16-36-22(29)34-14-23(2,13-25)19(26)32-12-18-11-31-18;1-5-12-31-19(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;1-3-2/h5-9,18,25H,4,10-16H2,1-3H3;5,7-11,25H,1,6,12-17H2,2-4H3;2*3-5H2,1-2H3;1-5,8H,6H2;3H2,1-2H3
InChIKeyVORSBMFSFFHRIS-UHFFFAOYSA-N
MW1537.61 g/mol
LogP8.83
Rot. Bonds33

About 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

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 (PubChem CID 161357161) has the molecular formula C74H104O34 and a molecular weight of 1537.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID161357161
Molecular FormulaC74H104O34
Molecular Weight1537.61 g/mol
Exact Mass1536.64
IUPAC Namebis(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
SMILESC=CCOC(=O)C(C)(CO)COC(=O)OCC(C)(COC(=O)OCc1ccccc1)C(=O)OCC.CCC.CCOC(=O)C(C)(COC(=O)OCc1ccccc1)COC(=O)OCC(C)(CO)C(=O)OCC1CO1.CCOC(=O)C1(C)COC(=O)OC1.CCOC(=O)C1(C)COC(=O)OC1.OCc1ccccc1
InChIInChI=1S/C24H32O12.C24H32O11.2C8H12O5.C7H8O.C3H8/c1-4-30-20(27)24(3,15-35-21(28)33-10-17-8-6-5-7-9-17)16-36-22(29)34-14-23(2,13-25)19(26)32-12-18-11-31-18;1-5-12-31-19(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;1-3-2/h5-9,18,25H,4,10-16H2,1-3H3;5,7-11,25H,1,6,12-17H2,2-4H3;2*3-5H2,1-2H3;1-5,8H,6H2;3H2,1-2H3
InChIKeyVORSBMFSFFHRIS-UHFFFAOYSA-N
XLogP8.83
TPSA444.20 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.61
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol
CID 159476608
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
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
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
prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
CID 159790585
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069
[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
[2-methyl-3-[2-[2-[2-methyl-3-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy-2-[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxyethoxy]ethoxy]-2-[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxymethyl]-3-oxopropyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 87413565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(C)(CO)COC(=O)OCC(C)(COC(=O)OCc1ccccc1)C(=O)OCC.CCC.CCOC(=O)C(C)(COC(=O)OCc1ccccc1)COC(=O)OCC(C)(CO)C(=O)OCC1CO1.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);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?
The InChIKey is VORSBMFSFFHRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O12.C24H32O11.2C8H12O5.C7H8O.C3H8/c1-4-30-20(27)24(3,15-35-21(28)33-10-17-8-6-5-7-9-17)16-36-22(29)34-14-23(2,13-25)19(26)32-12-18-11-31-18;1-5-12-31-19(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;1-3-2/h5-9,18,25H,4,10-16H2,1-3H3;5,7-11,25H,1,6,12-17H2,2-4H3;2*3-5H2,1-2H3;1-5,8H,6H2;3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1537.61 g/mol, XLogP of 8.83, 33 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161357161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).