3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione

C29H48O10 — CID 58219194

IUPAC3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione
SMILESCCCCCCC1(CC)OCC(C2OC3(C)CCC(=O)OCCCCOC(=O)CCC4(C)OCC(O4)C2O3)O1
InChIInChI=1S/C29H48O10/c1-5-7-8-9-14-29(6-2)35-20-22(37-29)26-25-21-19-34-27(3,36-21)15-12-23(30)32-17-10-11-18-33-24(31)13-16-28(4,38-25)39-26/h21-22,25-26H,5-20H2,1-4H3
InChIKeyUWRYXCYMDLALRN-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.55
Rot. Bonds7

About 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione

3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione (PubChem CID 58219194) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione.

Molecular Properties

Compound Name3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione
PubChem CID58219194
Molecular FormulaC29H48O10
Molecular Weight556.69 g/mol
Exact Mass556.32
IUPAC Name3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione
SMILESCCCCCCC1(CC)OCC(C2OC3(C)CCC(=O)OCCCCOC(=O)CCC4(C)OCC(O4)C2O3)O1
InChIInChI=1S/C29H48O10/c1-5-7-8-9-14-29(6-2)35-20-22(37-29)26-25-21-19-34-27(3,36-21)15-12-23(30)32-17-10-11-18-33-24(31)13-16-28(4,38-25)39-26/h21-22,25-26H,5-20H2,1-4H3
InChIKeyUWRYXCYMDLALRN-UHFFFAOYSA-N
XLogP4.55
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione?
The IUPAC name of 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione (CID 58219194) is 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione.
What is the SMILES notation for 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione?
The canonical SMILES for 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione is CCCCCCC1(CC)OCC(C2OC3(C)CCC(=O)OCCCCOC(=O)CCC4(C)OCC(O4)C2O3)O1.
What is the InChIKey of 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione?
The InChIKey is UWRYXCYMDLALRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O10/c1-5-7-8-9-14-29(6-2)35-20-22(37-29)26-25-21-19-34-27(3,36-21)15-12-23(30)32-17-10-11-18-33-24(31)13-16-28(4,38-25)39-26/h21-22,25-26H,5-20H2,1-4H3.
What are the key properties of 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione?
3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione has a molecular weight of 556.69 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-hexyl-1,3-dioxolan-4-yl)-5,18-dimethyl-4,9,14,19,21,22-hexaoxatricyclo[16.2.1.12,5]docosane-8,15-dione is sourced from PubChem (CID 58219194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).