methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate

C22H24O10 — CID 67115136

IUPACmethyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2(O)COC(O)(COc3cccc(C(=O)OC)c3)CO2)c1
InChIInChI=1S/C22H24O10/c1-27-19(23)15-5-3-7-17(9-15)29-11-21(25)13-32-22(26,14-31-21)12-30-18-8-4-6-16(10-18)20(24)28-2/h3-10,25-26H,11-14H2,1-2H3
InChIKeyMXGLLWYITYIOCP-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.14
Rot. Bonds8

About methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate

methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate (PubChem CID 67115136) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate
PubChem CID67115136
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Namemethyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2(O)COC(O)(COc3cccc(C(=O)OC)c3)CO2)c1
InChIInChI=1S/C22H24O10/c1-27-19(23)15-5-3-7-17(9-15)29-11-21(25)13-32-22(26,14-31-21)12-30-18-8-4-6-16(10-18)20(24)28-2/h3-10,25-26H,11-14H2,1-2H3
InChIKeyMXGLLWYITYIOCP-UHFFFAOYSA-N
XLogP1.14
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 3-ethoxybenzoate
CID 3267781
methyl 3-acetyloxybenzoate
CID 577969
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methyl 3-(2-iodoethoxy)benzoate
CID 10979673
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
CID 59716384
CID 59716384
methyl 3-(4-oxobutoxy)benzoate
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methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
methyl 3-[2-(2,3-dimethylanilino)-2-oxoethoxy]benzoate
CID 35986892
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate (CID 67115136) is methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate is COC(=O)c1cccc(OCC2(O)COC(O)(COc3cccc(C(=O)OC)c3)CO2)c1.
What is the InChIKey of methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate?
The InChIKey is MXGLLWYITYIOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O10/c1-27-19(23)15-5-3-7-17(9-15)29-11-21(25)13-32-22(26,14-31-21)12-30-18-8-4-6-16(10-18)20(24)28-2/h3-10,25-26H,11-14H2,1-2H3.
What are the key properties of methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate?
methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate has a molecular weight of 448.42 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,5-dihydroxy-5-[(3-methoxycarbonylphenoxy)methyl]-1,4-dioxan-2-yl]methoxy]benzoate is sourced from PubChem (CID 67115136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).