O(1),O(3)-Bis(ethoxycarbonylmethyl)-p-tert-butylcalix[4]arene
PubChem CID
10887342
Structure
Molecular Formula
Synonyms
- 97600-49-2
- O(1),O(3)-Bis(ethoxycarbonylmethyl)-p-tert-butylcalix[4]arene
- O(1),O(3)-BIS(CARBETHOXYMETHYL)-P-TERT-BUTYLCALIX(4)ARENE
- O(1),O(3)-Bis(carbethoxymethyl)-p-tert-butylcalix[4]arene
- AKOS026705807
Molecular Weight
821.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-26
- Modify:2025-02-01
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
COD records with this CID as component
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C52H68O8/c1-15-57-43(53)29-59-47-35-17-31-21-39(49(3,4)5)23-33(45(31)55)19-37-27-42(52(12,13)14)28-38(48(37)60-30-44(54)58-16-2)20-34-24-40(50(6,7)8)22-32(46(34)56)18-36(47)26-41(25-35)51(9,10)11/h21-28,55-56H,15-20,29-30H2,1-14H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
RCVLXPWJVXHCMD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC(=O)COC1=C2CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)O)OCC(=O)OCC)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C52H68O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 97600-49-2
- O(1),O(3)-Bis(ethoxycarbonylmethyl)-p-tert-butylcalix[4]arene
- O(1),O(3)-BIS(CARBETHOXYMETHYL)-P-TERT-BUTYLCALIX(4)ARENE
- O(1),O(3)-Bis(carbethoxymethyl)-p-tert-butylcalix[4]arene
- AKOS026705807
- F1170-0206
- Diethyl 2,2'-((15,35,55,75-tetra-tert-butyl-32,72-dihydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,52-diyl)bis(oxy))diacetate
- ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
- ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[19.3.1.1?,?.1?,??.1??,??]octacosa-1(25),3(28),4,6,9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
821.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
14.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
820.49141912 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
820.49141912 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1230
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- 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/
- Japan Chemical Substance Dictionary (Nikkaji)
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
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