4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione

C26H42O10 — CID 58219195

IUPAC4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione
SMILESCC(C)CC1(C)OC2C3COC(C)(CCC(=O)OCCCCOC(=O)CCC4(C)OCC(O4)C2O1)O3
InChIInChI=1S/C26H42O10/c1-17(2)14-26(5)35-22-18-15-31-24(3,33-18)10-8-20(27)29-12-6-7-13-30-21(28)9-11-25(4)32-16-19(34-25)23(22)36-26/h17-19,22-23H,6-16H2,1-5H3
InChIKeyMREKRXDRPZJESD-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.24
Rot. Bonds2

About 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione

4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione (PubChem CID 58219195) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione.

Molecular Properties

Compound Name4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione
PubChem CID58219195
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione
SMILESCC(C)CC1(C)OC2C3COC(C)(CCC(=O)OCCCCOC(=O)CCC4(C)OCC(O4)C2O1)O3
InChIInChI=1S/C26H42O10/c1-17(2)14-26(5)35-22-18-15-31-24(3,33-18)10-8-20(27)29-12-6-7-13-30-21(28)9-11-25(4)32-16-19(34-25)23(22)36-26/h17-19,22-23H,6-16H2,1-5H3
InChIKeyMREKRXDRPZJESD-UHFFFAOYSA-N
XLogP3.24
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione with MolForge

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Related Compounds

1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-alpha-D-allofuranose
CID 22806636
ethyl 2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 22806637
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
ethyl 3-[(4R)-4-[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(3-ethoxy-3-oxopropyl)-1,3-dioxolan-2-yl]propanoate
CID 58219196
Ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 58219201
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
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
Ethyl 3-[4-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 58219219
Ethyl 3-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 58219221
Ethyl 3-[4-[5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 58219222
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
Ethyl 3-[4-[2-(3-ethoxy-3-oxopropyl)-5-[2-(3-ethoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 58219233

Frequently Asked Questions

What is the IUPAC name of 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione?
The IUPAC name of 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione (CID 58219195) is 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione.
What is the SMILES notation for 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione?
The canonical SMILES for 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione is CC(C)CC1(C)OC2C3COC(C)(CCC(=O)OCCCCOC(=O)CCC4(C)OCC(O4)C2O1)O3.
What is the InChIKey of 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione?
The InChIKey is MREKRXDRPZJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O10/c1-17(2)14-26(5)35-22-18-15-31-24(3,33-18)10-8-20(27)29-12-6-7-13-30-21(28)9-11-25(4)32-16-19(34-25)23(22)36-26/h17-19,22-23H,6-16H2,1-5H3.
What are the key properties of 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione?
4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione has a molecular weight of 514.61 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,23-trimethyl-4-(2-methylpropyl)-3,5,9,14,19,24,26,27-octaoxatetracyclo[21.2.1.17,10.02,6]heptacosane-13,20-dione is sourced from PubChem (CID 58219195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).