tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate

C94H110O17 — CID 59167646

IUPACtert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate
SMILESCCC(CC(CC(C)c1ccc(O)c(C(C)c2ccc(O)c(C(C)c3ccc(OC(=O)OC(C)(C)C)c(C(C)c4ccc(OC(=O)OC(C)(C)C)cc4)c3)c2)c1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(O)c(C(C)c2ccc(O)c(C(C)c3ccc(O)c(C(C)c4ccc(OC(=O)OC(C)(C)C)cc4)c3)c2)c1
InChIInChI=1S/C94H110O17/c1-21-61(70-32-44-85(99)79(53-70)59(7)68-31-43-83(97)77(51-68)58(6)66-29-41-82(96)76(49-66)55(3)62-22-34-72(35-23-62)104-87(100)108-91(9,10)11)47-71(64-26-38-74(39-27-64)106-89(102)110-93(15,16)17)46-54(2)65-28-40-81(95)75(48-65)57(5)67-30-42-84(98)78(50-67)60(8)69-33-45-86(107-90(103)111-94(18,19)20)80(52-69)56(4)63-24-36-73(37-25-63)105-88(101)109-92(12,13)14/h22-45,48-61,71,95-99H,21,46-47H2,1-20H3
InChIKeyXWPCRKGSUJFBLK-UHFFFAOYSA-N
MW1511.90 g/mol
LogP24.24
Rot. Bonds24

About tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate

tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate (PubChem CID 59167646) has the molecular formula C94H110O17 and a molecular weight of 1511.90 g/mol. Its IUPAC name is tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate
PubChem CID59167646
Molecular FormulaC94H110O17
Molecular Weight1511.90 g/mol
Exact Mass1510.77
IUPAC Nametert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate
SMILESCCC(CC(CC(C)c1ccc(O)c(C(C)c2ccc(O)c(C(C)c3ccc(OC(=O)OC(C)(C)C)c(C(C)c4ccc(OC(=O)OC(C)(C)C)cc4)c3)c2)c1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(O)c(C(C)c2ccc(O)c(C(C)c3ccc(O)c(C(C)c4ccc(OC(=O)OC(C)(C)C)cc4)c3)c2)c1
InChIInChI=1S/C94H110O17/c1-21-61(70-32-44-85(99)79(53-70)59(7)68-31-43-83(97)77(51-68)58(6)66-29-41-82(96)76(49-66)55(3)62-22-34-72(35-23-62)104-87(100)108-91(9,10)11)47-71(64-26-38-74(39-27-64)106-89(102)110-93(15,16)17)46-54(2)65-28-40-81(95)75(48-65)57(5)67-30-42-84(98)78(50-67)60(8)69-33-45-86(107-90(103)111-94(18,19)20)80(52-69)56(4)63-24-36-73(37-25-63)105-88(101)109-92(12,13)14/h22-45,48-61,71,95-99H,21,46-47H2,1-20H3
InChIKeyXWPCRKGSUJFBLK-UHFFFAOYSA-N
XLogP24.24
TPSA243.27 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.90
LogP ≤ 524.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate with MolForge

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Related Compounds

tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
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tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
CID 59749655
2-[4-[4-[1-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]hexan-2-yl]phenol
CID 20725425
tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
CID 58325712
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate (CID 59167646) is tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate is CCC(CC(CC(C)c1ccc(O)c(C(C)c2ccc(O)c(C(C)c3ccc(OC(=O)OC(C)(C)C)c(C(C)c4ccc(OC(=O)OC(C)(C)C)cc4)c3)c2)c1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(O)c(C(C)c2ccc(O)c(C(C)c3ccc(O)c(C(C)c4ccc(OC(=O)OC(C)(C)C)cc4)c3)c2)c1.
What is the InChIKey of tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate?
The InChIKey is XWPCRKGSUJFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H110O17/c1-21-61(70-32-44-85(99)79(53-70)59(7)68-31-43-83(97)77(51-68)58(6)66-29-41-82(96)76(49-66)55(3)62-22-34-72(35-23-62)104-87(100)108-91(9,10)11)47-71(64-26-38-74(39-27-64)106-89(102)110-93(15,16)17)46-54(2)65-28-40-81(95)75(48-65)57(5)67-30-42-84(98)78(50-67)60(8)69-33-45-86(107-90(103)111-94(18,19)20)80(52-69)56(4)63-24-36-73(37-25-63)105-88(101)109-92(12,13)14/h22-45,48-61,71,95-99H,21,46-47H2,1-20H3.
What are the key properties of tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate?
tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate has a molecular weight of 1511.90 g/mol, XLogP of 24.24, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate is sourced from PubChem (CID 59167646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).