4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione

C21H32O10 — CID 58219215

IUPAC4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione
SMILESCC1(C)OC2C3COC(C)(CCC(=O)OCCOC(=O)CCC4(C)OCC(O4)C2O1)O3
InChIInChI=1S/C21H32O10/c1-19(2)30-17-13-11-26-20(3,28-13)7-5-15(22)24-9-10-25-16(23)6-8-21(4)27-12-14(29-21)18(17)31-19/h13-14,17-18H,5-12H2,1-4H3
InChIKeyYJAIJVLUJXQTNA-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.43
Rot. Bonds

About 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione

4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione (PubChem CID 58219215) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione.

Molecular Properties

Compound Name4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione
PubChem CID58219215
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione
SMILESCC1(C)OC2C3COC(C)(CCC(=O)OCCOC(=O)CCC4(C)OCC(O4)C2O1)O3
InChIInChI=1S/C21H32O10/c1-19(2)30-17-13-11-26-20(3,28-13)7-5-15(22)24-9-10-25-16(23)6-8-21(4)27-12-14(29-21)18(17)31-19/h13-14,17-18H,5-12H2,1-4H3
InChIKeyYJAIJVLUJXQTNA-UHFFFAOYSA-N
XLogP1.43
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione?
The IUPAC name of 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione (CID 58219215) is 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione.
What is the SMILES notation for 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione?
The canonical SMILES for 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione is CC1(C)OC2C3COC(C)(CCC(=O)OCCOC(=O)CCC4(C)OCC(O4)C2O1)O3.
What is the InChIKey of 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione?
The InChIKey is YJAIJVLUJXQTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10/c1-19(2)30-17-13-11-26-20(3,28-13)7-5-15(22)24-9-10-25-16(23)6-8-21(4)27-12-14(29-21)18(17)31-19/h13-14,17-18H,5-12H2,1-4H3.
What are the key properties of 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione?
4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione has a molecular weight of 444.48 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,10,21-tetramethyl-3,5,9,14,17,22,24,25-octaoxatetracyclo[19.2.1.17,10.02,6]pentacosane-13,18-dione is sourced from PubChem (CID 58219215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).