[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate

C41H52O15 — CID 102240600

IUPAC[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(COc2cc(CO)cc(OCc3cc(OC(=O)OC(C)(C)C)cc(OC(=O)OC(C)(C)C)c3)c2)cc(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H52O15/c1-38(2,3)53-34(43)49-30-15-26(16-31(20-30)50-35(44)54-39(4,5)6)23-47-28-13-25(22-42)14-29(19-28)48-24-27-17-32(51-36(45)55-40(7,8)9)21-33(18-27)52-37(46)56-41(10,11)12/h13-21,42H,22-24H2,1-12H3
InChIKeyGZNXFPBJPNHUBY-UHFFFAOYSA-N
MW784.85 g/mol
LogP9.59
Rot. Bonds11

About [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate

[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate (PubChem CID 102240600) has the molecular formula C41H52O15 and a molecular weight of 784.85 g/mol. Its IUPAC name is [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
PubChem CID102240600
Molecular FormulaC41H52O15
Molecular Weight784.85 g/mol
Exact Mass784.33
IUPAC Name[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(COc2cc(CO)cc(OCc3cc(OC(=O)OC(C)(C)C)cc(OC(=O)OC(C)(C)C)c3)c2)cc(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H52O15/c1-38(2,3)53-34(43)49-30-15-26(16-31(20-30)50-35(44)54-39(4,5)6)23-47-28-13-25(22-42)14-29(19-28)48-24-27-17-32(51-36(45)55-40(7,8)9)21-33(18-27)52-37(46)56-41(10,11)12/h13-21,42H,22-24H2,1-12H3
InChIKeyGZNXFPBJPNHUBY-UHFFFAOYSA-N
XLogP9.59
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate with MolForge

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Related Compounds

[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol
CID 101251807
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
[3,5-bis[[3,5-bis[[3,5-bis(2-methoxyethoxymethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanol
CID 10796614
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
3-[[3-[[3-[[3-(hydroxymethyl)-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenoxy]methyl]-5-phenylmethoxyphenol
CID 101175071
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
3-[(4-tert-butylphenyl)methoxy]-5-(hydroxymethyl)phenol
CID 101207534
tert-butyl [4-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]phenyl] carbonate
CID 22925788
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate?
The IUPAC name of [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate (CID 102240600) is [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate.
What is the SMILES notation for [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate?
The canonical SMILES for [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1cc(COc2cc(CO)cc(OCc3cc(OC(=O)OC(C)(C)C)cc(OC(=O)OC(C)(C)C)c3)c2)cc(OC(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate?
The InChIKey is GZNXFPBJPNHUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O15/c1-38(2,3)53-34(43)49-30-15-26(16-31(20-30)50-35(44)54-39(4,5)6)23-47-28-13-25(22-42)14-29(19-28)48-24-27-17-32(51-36(45)55-40(7,8)9)21-33(18-27)52-37(46)56-41(10,11)12/h13-21,42H,22-24H2,1-12H3.
What are the key properties of [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate?
[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate has a molecular weight of 784.85 g/mol, XLogP of 9.59, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate is sourced from PubChem (CID 102240600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).