3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione

C21H32O11 — CID 58219231

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione
SMILESCC1(C)OCC(C2OC3(C)CC(=O)OCCOCCOC(=O)CC4(C)OCC(O4)C2O3)O1
InChIInChI=1S/C21H32O11/c1-19(2)27-11-13(29-19)17-18-14-12-28-20(3,30-14)9-15(22)25-7-5-24-6-8-26-16(23)10-21(4,31-17)32-18/h13-14,17-18H,5-12H2,1-4H3
InChIKeyUJMSVTIRMCXYFE-UHFFFAOYSA-N
MW460.48 g/mol
LogP0.67
Rot. Bonds1

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione (PubChem CID 58219231) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione
PubChem CID58219231
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione
SMILESCC1(C)OCC(C2OC3(C)CC(=O)OCCOCCOC(=O)CC4(C)OCC(O4)C2O3)O1
InChIInChI=1S/C21H32O11/c1-19(2)27-11-13(29-19)17-18-14-12-28-20(3,30-14)9-15(22)25-7-5-24-6-8-26-16(23)10-21(4,31-17)32-18/h13-14,17-18H,5-12H2,1-4H3
InChIKeyUJMSVTIRMCXYFE-UHFFFAOYSA-N
XLogP0.67
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione (CID 58219231) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione is CC1(C)OCC(C2OC3(C)CC(=O)OCCOCCOC(=O)CC4(C)OCC(O4)C2O3)O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione?
The InChIKey is UJMSVTIRMCXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O11/c1-19(2)27-11-13(29-19)17-18-14-12-28-20(3,30-14)9-15(22)25-7-5-24-6-8-26-16(23)10-21(4,31-17)32-18/h13-14,17-18H,5-12H2,1-4H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione has a molecular weight of 460.48 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,17-dimethyl-4,8,11,14,18,20,21-heptaoxatricyclo[15.2.1.12,5]henicosane-7,15-dione is sourced from PubChem (CID 58219231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).