4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione

C25H38O10 — CID 58219203

IUPAC4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione
SMILESCC1(C)OC2C3COC(C)(CCC(=O)OC4CCCCC4OC(=O)CCC4(C)OCC(O4)C2O1)O3
InChIInChI=1S/C25H38O10/c1-23(2)34-21-17-13-28-24(3,32-17)11-9-19(26)30-15-7-5-6-8-16(15)31-20(27)10-12-25(4)29-14-18(33-25)22(21)35-23/h15-18,21-22H,5-14H2,1-4H3
InChIKeyIAMKEFTZPFEKBJ-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.74
Rot. Bonds

About 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione

4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione (PubChem CID 58219203) has the molecular formula C25H38O10 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione.

Molecular Properties

Compound Name4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione
PubChem CID58219203
Molecular FormulaC25H38O10
Molecular Weight498.57 g/mol
Exact Mass498.25
IUPAC Name4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione
SMILESCC1(C)OC2C3COC(C)(CCC(=O)OC4CCCCC4OC(=O)CCC4(C)OCC(O4)C2O1)O3
InChIInChI=1S/C25H38O10/c1-23(2)34-21-17-13-28-24(3,32-17)11-9-19(26)30-15-7-5-6-8-16(15)31-20(27)10-12-25(4)29-14-18(33-25)22(21)35-23/h15-18,21-22H,5-14H2,1-4H3
InChIKeyIAMKEFTZPFEKBJ-UHFFFAOYSA-N
XLogP2.74
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione?
The IUPAC name of 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione (CID 58219203) is 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione.
What is the SMILES notation for 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione?
The canonical SMILES for 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione is CC1(C)OC2C3COC(C)(CCC(=O)OC4CCCCC4OC(=O)CCC4(C)OCC(O4)C2O1)O3.
What is the InChIKey of 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione?
The InChIKey is IAMKEFTZPFEKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O10/c1-23(2)34-21-17-13-28-24(3,32-17)11-9-19(26)30-15-7-5-6-8-16(15)31-20(27)10-12-25(4)29-14-18(33-25)22(21)35-23/h15-18,21-22H,5-14H2,1-4H3.
What are the key properties of 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione?
4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione has a molecular weight of 498.57 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,10,25-tetramethyl-3,5,9,14,21,26,28,29-octaoxapentacyclo[23.2.1.17,10.02,6.015,20]nonacosane-13,22-dione is sourced from PubChem (CID 58219203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).