1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol

C42H54O6 — CID 58750857

IUPAC1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
SMILESCC(C)(C)Oc1ccc(C(O)(c2ccc(OC(C)(C)C)cc2)C(O)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C42H54O6/c1-37(2,3)45-33-21-13-29(14-22-33)41(43,30-15-23-34(24-16-30)46-38(4,5)6)42(44,31-17-25-35(26-18-31)47-39(7,8)9)32-19-27-36(28-20-32)48-40(10,11)12/h13-28,43-44H,1-12H3
InChIKeyKANAREDCKGIJEE-UHFFFAOYSA-N
MW654.89 g/mol
LogP9.57
Rot. Bonds9

About 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol

1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol (PubChem CID 58750857) has the molecular formula C42H54O6 and a molecular weight of 654.89 g/mol. Its IUPAC name is 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
PubChem CID58750857
Molecular FormulaC42H54O6
Molecular Weight654.89 g/mol
Exact Mass654.39
IUPAC Name1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
SMILESCC(C)(C)Oc1ccc(C(O)(c2ccc(OC(C)(C)C)cc2)C(O)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C42H54O6/c1-37(2,3)45-33-21-13-29(14-22-33)41(43,30-15-23-34(24-16-30)46-38(4,5)6)42(44,31-17-25-35(26-18-31)47-39(7,8)9)32-19-27-36(28-20-32)48-40(10,11)12/h13-28,43-44H,1-12H3
InChIKeyKANAREDCKGIJEE-UHFFFAOYSA-N
XLogP9.57
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol with MolForge

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347258
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide
CID 140853647
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
[4-(2-methoxypropan-2-yl)phenyl]-[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]methanone
CID 145003401
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847
1-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]piperazine
CID 95480576
1-tert-butyl-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]phenyl]sulfanylbenzene
CID 129089574
methyl N-[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 67274992

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol?
The IUPAC name of 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol (CID 58750857) is 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol?
The canonical SMILES for 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol is CC(C)(C)Oc1ccc(C(O)(c2ccc(OC(C)(C)C)cc2)C(O)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol?
The InChIKey is KANAREDCKGIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O6/c1-37(2,3)45-33-21-13-29(14-22-33)41(43,30-15-23-34(24-16-30)46-38(4,5)6)42(44,31-17-25-35(26-18-31)47-39(7,8)9)32-19-27-36(28-20-32)48-40(10,11)12/h13-28,43-44H,1-12H3.
What are the key properties of 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol?
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol has a molecular weight of 654.89 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol is sourced from PubChem (CID 58750857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).