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

C25H40O10 — CID 118442003

IUPAC3-[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
SMILESCC(C)CC1(C)OCC(C2OC3CCCC(=O)OCCCOC(=O)CCCC4OCC(O4)C2O3)O1
InChIInChI=1S/C25H40O10/c1-16(2)13-25(3)31-15-18(35-25)24-23-17-14-30-21(32-17)9-4-7-19(26)28-11-6-12-29-20(27)8-5-10-22(33-23)34-24/h16-18,21-24H,4-15H2,1-3H3
InChIKeySKUQNJGISNXHNN-UHFFFAOYSA-N
MW500.59 g/mol
LogP2.85
Rot. Bonds3

About 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

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 (PubChem CID 118442003) has the molecular formula C25H40O10 and a molecular weight of 500.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118442003
Molecular FormulaC25H40O10
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name3-[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
SMILESCC(C)CC1(C)OCC(C2OC3CCCC(=O)OCCCOC(=O)CCCC4OCC(O4)C2O3)O1
InChIInChI=1S/C25H40O10/c1-16(2)13-25(3)31-15-18(35-25)24-23-17-14-30-21(32-17)9-4-7-19(26)28-11-6-12-29-20(27)8-5-10-22(33-23)34-24/h16-18,21-24H,4-15H2,1-3H3
InChIKeySKUQNJGISNXHNN-UHFFFAOYSA-N
XLogP2.85
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1(C)OCC(C2OC3CCCC(=O)OCCCOC(=O)CCCC4OCC(O4)C2O3)O1.
What is the InChIKey of 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?
The InChIKey is SKUQNJGISNXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O10/c1-16(2)13-25(3)31-15-18(35-25)24-23-17-14-30-21(32-17)9-4-7-19(26)28-11-6-12-29-20(27)8-5-10-22(33-23)34-24/h16-18,21-24H,4-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 500.59 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118442003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).