6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C84H54O11 — CID 157153504

IUPAC6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESO=C(OC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)OC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.c1cc2ccc1o2
InChIInChI=1S/C78H50O10.C6H4O/c79-73(80)70-61(46-58(49-28-10-1-11-29-49)64(52-34-16-4-17-35-52)67(70)55-40-22-7-23-41-55)75(83)87-77(85)63-48-60(51-32-14-3-15-33-51)66(54-38-20-6-21-39-54)69(57-44-26-9-27-45-57)72(63)78(86)88-76(84)62-47-59(50-30-12-2-13-31-50)65(53-36-18-5-19-37-53)68(71(62)74(81)82)56-42-24-8-25-43-56;1-2-6-4-3-5(1)7-6/h1-48H,(H,79,80)(H,81,82);1-4H
InChIKeyALNOREOSAMWLGD-UHFFFAOYSA-N
MW1239.35 g/mol
LogP19.95
Rot. Bonds15

About 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 157153504) has the molecular formula C84H54O11 and a molecular weight of 1239.35 g/mol. Its IUPAC name is 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID157153504
Molecular FormulaC84H54O11
Molecular Weight1239.35 g/mol
Exact Mass1238.37
IUPAC Name6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESO=C(OC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)OC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.c1cc2ccc1o2
InChIInChI=1S/C78H50O10.C6H4O/c79-73(80)70-61(46-58(49-28-10-1-11-29-49)64(52-34-16-4-17-35-52)67(70)55-40-22-7-23-41-55)75(83)87-77(85)63-48-60(51-32-14-3-15-33-51)66(54-38-20-6-21-39-54)69(57-44-26-9-27-45-57)72(63)78(86)88-76(84)62-47-59(50-30-12-2-13-31-50)65(53-36-18-5-19-37-53)68(71(62)74(81)82)56-42-24-8-25-43-56;1-2-6-4-3-5(1)7-6/h1-48H,(H,79,80)(H,81,82);1-4H
InChIKeyALNOREOSAMWLGD-UHFFFAOYSA-N
XLogP19.95
TPSA174.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.35
LogP ≤ 519.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 157153504) is 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is O=C(OC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)OC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O)c1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.c1cc2ccc1o2.
What is the InChIKey of 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is ALNOREOSAMWLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50O10.C6H4O/c79-73(80)70-61(46-58(49-28-10-1-11-29-49)64(52-34-16-4-17-35-52)67(70)55-40-22-7-23-41-55)75(83)87-77(85)63-48-60(51-32-14-3-15-33-51)66(54-38-20-6-21-39-54)69(57-44-26-9-27-45-57)72(63)78(86)88-76(84)62-47-59(50-30-12-2-13-31-50)65(53-36-18-5-19-37-53)68(71(62)74(81)82)56-42-24-8-25-43-56;1-2-6-4-3-5(1)7-6/h1-48H,(H,79,80)(H,81,82);1-4H.
What are the key properties of 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 1239.35 g/mol, XLogP of 19.95, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-carboxy-3,4,5-triphenylbenzoyl)oxycarbonyl-3,4,5-triphenylbenzoyl]oxycarbonyl-2,3,4-triphenylbenzoic acid;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 157153504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).