[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate

C63H66O12 — CID 101465913

IUPAC[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(c2ccc(O)cc2)c2cc(C(C)(c3ccc(O)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)cc(C(C)(c3ccc(O)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C63H66O12/c1-58(2,3)73-55(67)70-52-31-19-43(20-32-52)61(10,40-13-25-49(64)26-14-40)46-37-47(62(11,41-15-27-50(65)28-16-41)44-21-33-53(34-22-44)71-56(68)74-59(4,5)6)39-48(38-46)63(12,42-17-29-51(66)30-18-42)45-23-35-54(36-24-45)72-57(69)75-60(7,8)9/h13-39,64-66H,1-12H3
InChIKeyFZJXOSCDCGSZGG-UHFFFAOYSA-N
MW1015.21 g/mol
LogP14.81
Rot. Bonds12

About [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate

[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate (PubChem CID 101465913) has the molecular formula C63H66O12 and a molecular weight of 1015.21 g/mol. Its IUPAC name is [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
PubChem CID101465913
Molecular FormulaC63H66O12
Molecular Weight1015.21 g/mol
Exact Mass1014.46
IUPAC Name[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(c2ccc(O)cc2)c2cc(C(C)(c3ccc(O)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)cc(C(C)(c3ccc(O)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C63H66O12/c1-58(2,3)73-55(67)70-52-31-19-43(20-32-52)61(10,40-13-25-49(64)26-14-40)46-37-47(62(11,41-15-27-50(65)28-16-41)44-21-33-53(34-22-44)71-56(68)74-59(4,5)6)39-48(38-46)63(12,42-17-29-51(66)30-18-42)45-23-35-54(36-24-45)72-57(69)75-60(7,8)9/h13-39,64-66H,1-12H3
InChIKeyFZJXOSCDCGSZGG-UHFFFAOYSA-N
XLogP14.81
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.21
LogP ≤ 514.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate?
The IUPAC name of [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate (CID 101465913) is [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate?
The canonical SMILES for [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc(C(C)(c2ccc(O)cc2)c2cc(C(C)(c3ccc(O)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)cc(C(C)(c3ccc(O)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)c2)cc1.
What is the InChIKey of [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate?
The InChIKey is FZJXOSCDCGSZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66O12/c1-58(2,3)73-55(67)70-52-31-19-43(20-32-52)61(10,40-13-25-49(64)26-14-40)46-37-47(62(11,41-15-27-50(65)28-16-41)44-21-33-53(34-22-44)71-56(68)74-59(4,5)6)39-48(38-46)63(12,42-17-29-51(66)30-18-42)45-23-35-54(36-24-45)72-57(69)75-60(7,8)9/h13-39,64-66H,1-12H3.
What are the key properties of [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate?
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate has a molecular weight of 1015.21 g/mol, XLogP of 14.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 101465913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).