CID 139120487
PubChem CID
139120487
Structure
Molecular Formula
Molecular Weight
412.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2019-10-03
- Modify:2024-12-07
Chemical Structure Depiction
3D Conformer of Parent
COD Number
Associated Article
Srinivasan S. Kuduva; Donald C. Craig; Ashwini Nangia; Gautam R. Desiraju. Cubanecarboxylic Acids. Crystal Engineering Considerations and the Role of C-H...O Hydrogen Bonds in Determining O-H...O Networks. Journal of the American Chemical Society 1999;121:1936-1944. DOI: 10.1021/ja981967u
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
7.260 Å
b
30.507 Å
c
8.252 Å
α
90 °
β
90.724 °
γ
90 °
Z
8
Z'
2
Component
2 x COC(=O)[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42C(=O)O (4-Methoxycarbonylcubanecarboxylic acid)
4-methoxycarbonylcubane-1-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/2C11H10O4/c2*1-15-9(14)11-5-2-6(11)4-7(11)3(5)10(2,4)8(12)13/h2*2-7H,1H3,(H,12,13)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NVXUJNGASVODDC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC(=O)C12C3C4C1C5C2C3C45C(=O)O.COC(=O)C12C3C4C1C5C2C3C45C(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C22H20O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
412.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
412.11581759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
412.11581759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
127Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
406
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- PubChem
CONTENTS