4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione

C23H36O10 — CID 58219236

IUPAC4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione
SMILESCC1(C)OC2C3COC(CCC(=O)OCCCCCCOC(=O)CCC4OCC(O4)C2O1)O3
InChIInChI=1S/C23H36O10/c1-23(2)32-21-15-13-28-19(30-15)9-7-17(24)26-11-5-3-4-6-12-27-18(25)8-10-20-29-14-16(31-20)22(21)33-23/h15-16,19-22H,3-14H2,1-2H3
InChIKeyJQWBDWKNQZFROK-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.21
Rot. Bonds

About 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione

4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione (PubChem CID 58219236) has the molecular formula C23H36O10 and a molecular weight of 472.53 g/mol. Its IUPAC name is 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione.

Molecular Properties

Compound Name4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione
PubChem CID58219236
Molecular FormulaC23H36O10
Molecular Weight472.53 g/mol
Exact Mass472.23
IUPAC Name4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione
SMILESCC1(C)OC2C3COC(CCC(=O)OCCCCCCOC(=O)CCC4OCC(O4)C2O1)O3
InChIInChI=1S/C23H36O10/c1-23(2)32-21-15-13-28-19(30-15)9-7-17(24)26-11-5-3-4-6-12-27-18(25)8-10-20-29-14-16(31-20)22(21)33-23/h15-16,19-22H,3-14H2,1-2H3
InChIKeyJQWBDWKNQZFROK-UHFFFAOYSA-N
XLogP2.21
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione with MolForge

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Related Compounds

3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-4,10,14,20,22,23-hexaoxatricyclo[17.2.1.12,5]tricosane-9,15-dione
CID 118442003
(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone
CID 71819205
1-[(1R,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]pyrrolidine-2,5-dione
CID 101157560
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1,6-dioxacyclotridecane-7,13-dione
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1,11-dioxacycloicosane-2,12-dione
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1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione?
The IUPAC name of 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione (CID 58219236) is 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione.
What is the SMILES notation for 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione?
The canonical SMILES for 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione is CC1(C)OC2C3COC(CCC(=O)OCCCCCCOC(=O)CCC4OCC(O4)C2O1)O3.
What is the InChIKey of 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione?
The InChIKey is JQWBDWKNQZFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O10/c1-23(2)32-21-15-13-28-19(30-15)9-7-17(24)26-11-5-3-4-6-12-27-18(25)8-10-20-29-14-16(31-20)22(21)33-23/h15-16,19-22H,3-14H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione?
4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione has a molecular weight of 472.53 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,5,9,14,21,26,28,29-octaoxatetracyclo[23.2.1.17,10.02,6]nonacosane-13,22-dione is sourced from PubChem (CID 58219236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).