1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate

C59H90O9 — CID 59821408

IUPAC1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCC1CCC(CCCCCCC)C(CCCCCCCCOC(=O)c2cccc(C(=O)OCC3CO3)c2)C1CCCCCCCCCC(=O)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C59H90O9/c1-3-5-7-14-20-28-46-37-38-47(29-21-15-8-6-4-2)55(35-23-17-12-13-19-25-39-64-57(61)50-32-27-33-51(41-50)59(63)68-45-53-43-66-53)54(46)34-22-16-10-9-11-18-24-36-56(60)48-30-26-31-49(40-48)58(62)67-44-52-42-65-52/h26-27,30-33,40-41,46-47,52-55H,3-25,28-29,34-39,42-45H2,1-2H3
InChIKeyZOPLGAQCRKAJER-UHFFFAOYSA-N
MW943.36 g/mol
LogP15.06
Rot. Bonds39

About 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate

1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (PubChem CID 59821408) has the molecular formula C59H90O9 and a molecular weight of 943.36 g/mol. Its IUPAC name is 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
PubChem CID59821408
Molecular FormulaC59H90O9
Molecular Weight943.36 g/mol
Exact Mass942.66
IUPAC Name1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCC1CCC(CCCCCCC)C(CCCCCCCCOC(=O)c2cccc(C(=O)OCC3CO3)c2)C1CCCCCCCCCC(=O)c1cccc(C(=O)OCC2CO2)c1
InChIInChI=1S/C59H90O9/c1-3-5-7-14-20-28-46-37-38-47(29-21-15-8-6-4-2)55(35-23-17-12-13-19-25-39-64-57(61)50-32-27-33-51(41-50)59(63)68-45-53-43-66-53)54(46)34-22-16-10-9-11-18-24-36-56(60)48-30-26-31-49(40-48)58(62)67-44-52-42-65-52/h26-27,30-33,40-41,46-47,52-55H,3-25,28-29,34-39,42-45H2,1-2H3
InChIKeyZOPLGAQCRKAJER-UHFFFAOYSA-N
XLogP15.06
TPSA121.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.36
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
1-O-[8-[3,6-diheptyl-2-[8-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyoctyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate;3-O-[4-[2-[3-[2-[4-[3-(oxiran-2-ylmethoxycarbonyl)benzoyl]oxyphenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] 1-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 159159682
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
pentyl benzoate;2-propyloxirane
CID 174770371
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate (CID 59821408) is 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is CCCCCCCC1CCC(CCCCCCC)C(CCCCCCCCOC(=O)c2cccc(C(=O)OCC3CO3)c2)C1CCCCCCCCCC(=O)c1cccc(C(=O)OCC2CO2)c1.
What is the InChIKey of 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
The InChIKey is ZOPLGAQCRKAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H90O9/c1-3-5-7-14-20-28-46-37-38-47(29-21-15-8-6-4-2)55(35-23-17-12-13-19-25-39-64-57(61)50-32-27-33-51(41-50)59(63)68-45-53-43-66-53)54(46)34-22-16-10-9-11-18-24-36-56(60)48-30-26-31-49(40-48)58(62)67-44-52-42-65-52/h26-27,30-33,40-41,46-47,52-55H,3-25,28-29,34-39,42-45H2,1-2H3.
What are the key properties of 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate?
1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate has a molecular weight of 943.36 g/mol, XLogP of 15.06, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[8-[3,6-diheptyl-2-[10-[3-(oxiran-2-ylmethoxycarbonyl)phenyl]-10-oxodecyl]cyclohexyl]octyl] 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 59821408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).