bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate

C52H54O12 — CID 91551934

IUPACbis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate
SMILESCC1=CC(C(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)=CC=C(C(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)C1
InChIInChI=1S/C52H54O12/c1-30-28-39(47(57)63-41(31-10-18-35(19-11-31)43(53)49(2,3)59)32-12-20-36(21-13-32)44(54)50(4,5)60)26-27-40(29-30)48(58)64-42(33-14-22-37(23-15-33)45(55)51(6,7)61)34-16-24-38(25-17-34)46(56)52(8,9)62/h10-28,41-42,59-62H,29H2,1-9H3
InChIKeyQMSWQYQXFIROOL-UHFFFAOYSA-N
MW870.99 g/mol
LogP7.67
Rot. Bonds16

About bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate

bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate (PubChem CID 91551934) has the molecular formula C52H54O12 and a molecular weight of 870.99 g/mol. Its IUPAC name is bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate
PubChem CID91551934
Molecular FormulaC52H54O12
Molecular Weight870.99 g/mol
Exact Mass870.36
IUPAC Namebis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate
SMILESCC1=CC(C(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)=CC=C(C(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)C1
InChIInChI=1S/C52H54O12/c1-30-28-39(47(57)63-41(31-10-18-35(19-11-31)43(53)49(2,3)59)32-12-20-36(21-13-32)44(54)50(4,5)60)26-27-40(29-30)48(58)64-42(33-14-22-37(23-15-33)45(55)51(6,7)61)34-16-24-38(25-17-34)46(56)52(8,9)62/h10-28,41-42,59-62H,29H2,1-9H3
InChIKeyQMSWQYQXFIROOL-UHFFFAOYSA-N
XLogP7.67
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.99
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid
CID 141194071
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-phenylmethyl] hypoiodite
CID 143790931
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
1-[4-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69039598
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
CID 172751683
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87667371
1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 143790925

Frequently Asked Questions

What is the IUPAC name of bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate?
The IUPAC name of bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate (CID 91551934) is bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate.
What is the SMILES notation for bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate?
The canonical SMILES for bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate is CC1=CC(C(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)=CC=C(C(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)C1.
What is the InChIKey of bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate?
The InChIKey is QMSWQYQXFIROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O12/c1-30-28-39(47(57)63-41(31-10-18-35(19-11-31)43(53)49(2,3)59)32-12-20-36(21-13-32)44(54)50(4,5)60)26-27-40(29-30)48(58)64-42(33-14-22-37(23-15-33)45(55)51(6,7)61)34-16-24-38(25-17-34)46(56)52(8,9)62/h10-28,41-42,59-62H,29H2,1-9H3.
What are the key properties of bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate?
bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate has a molecular weight of 870.99 g/mol, XLogP of 7.67, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate is sourced from PubChem (CID 91551934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).