dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate

C34H40O11Si — CID 10963330

IUPACdimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)cc(O[Si](C)(C)C(C)(C)C)c2)cc(C(=O)OC)c1
InChIInChI=1S/C34H40O11Si/c1-34(2,3)46(8,9)45-29-11-21(19-43-27-15-23(30(35)39-4)13-24(16-27)31(36)40-5)10-22(12-29)20-44-28-17-25(32(37)41-6)14-26(18-28)33(38)42-7/h10-18H,19-20H2,1-9H3
InChIKeyXOJKBSOSCRTBEC-UHFFFAOYSA-N
MW652.77 g/mol
LogP6.38
Rot. Bonds12

About dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate (PubChem CID 10963330) has the molecular formula C34H40O11Si and a molecular weight of 652.77 g/mol. Its IUPAC name is dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate
PubChem CID10963330
Molecular FormulaC34H40O11Si
Molecular Weight652.77 g/mol
Exact Mass652.23
IUPAC Namedimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)cc(O[Si](C)(C)C(C)(C)C)c2)cc(C(=O)OC)c1
InChIInChI=1S/C34H40O11Si/c1-34(2,3)46(8,9)45-29-11-21(19-43-27-15-23(30(35)39-4)13-24(16-27)31(36)40-5)10-22(12-29)20-44-28-17-25(32(37)41-6)14-26(18-28)33(38)42-7/h10-18H,19-20H2,1-9H3
InChIKeyXOJKBSOSCRTBEC-UHFFFAOYSA-N
XLogP6.38
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxybenzoate
CID 58377303
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]acetate
CID 11258393
methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylphenoxy]acetate
CID 165005191
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
CID 21440616
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate (CID 10963330) is dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCc2cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)cc(O[Si](C)(C)C(C)(C)C)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate?
The InChIKey is XOJKBSOSCRTBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O11Si/c1-34(2,3)46(8,9)45-29-11-21(19-43-27-15-23(30(35)39-4)13-24(16-27)31(36)40-5)10-22(12-29)20-44-28-17-25(32(37)41-6)14-26(18-28)33(38)42-7/h10-18H,19-20H2,1-9H3.
What are the key properties of dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate has a molecular weight of 652.77 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10963330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).