12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate

C39H54O18 — CID 167063507

IUPAC12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)OCOC(=O)C(C)CCCCCCCC(C)CC(=O)OC(COC(=O)O)COC(=O)O)C(=O)OC2
InChIInChI=1S/C39H54O18/c1-23(15-17-30(40)49-5)14-16-28-33(50-6)26(4)29-21-51-36(43)32(29)34(28)57-39(48)55-22-54-35(42)25(3)13-11-9-7-8-10-12-24(2)18-31(41)56-27(19-52-37(44)45)20-53-38(46)47/h14,24-25,27H,7-13,15-22H2,1-6H3,(H,44,45)(H,46,47)/b23-14+
InChIKeyKDMGJOMZSRECMB-OEAKJJBVSA-N
MW810.84 g/mol
LogP6.83
Rot. Bonds25

About 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate

12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate (PubChem CID 167063507) has the molecular formula C39H54O18 and a molecular weight of 810.84 g/mol. Its IUPAC name is 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate.

Molecular Properties

Compound Name12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate
PubChem CID167063507
Molecular FormulaC39H54O18
Molecular Weight810.84 g/mol
Exact Mass810.33
IUPAC Name12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)OCOC(=O)C(C)CCCCCCCC(C)CC(=O)OC(COC(=O)O)COC(=O)O)C(=O)OC2
InChIInChI=1S/C39H54O18/c1-23(15-17-30(40)49-5)14-16-28-33(50-6)26(4)29-21-51-36(43)32(29)34(28)57-39(48)55-22-54-35(42)25(3)13-11-9-7-8-10-12-24(2)18-31(41)56-27(19-52-37(44)45)20-53-38(46)47/h14,24-25,27H,7-13,15-22H2,1-6H3,(H,44,45)(H,46,47)/b23-14+
InChIKeyKDMGJOMZSRECMB-OEAKJJBVSA-N
XLogP6.83
TPSA243.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.84
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate?
The IUPAC name of 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate (CID 167063507) is 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate.
What is the SMILES notation for 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate?
The canonical SMILES for 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate is COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)OCOC(=O)C(C)CCCCCCCC(C)CC(=O)OC(COC(=O)O)COC(=O)O)C(=O)OC2.
What is the InChIKey of 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate?
The InChIKey is KDMGJOMZSRECMB-OEAKJJBVSA-N. The full InChI is InChI=1S/C39H54O18/c1-23(15-17-30(40)49-5)14-16-28-33(50-6)26(4)29-21-51-36(43)32(29)34(28)57-39(48)55-22-54-35(42)25(3)13-11-9-7-8-10-12-24(2)18-31(41)56-27(19-52-37(44)45)20-53-38(46)47/h14,24-25,27H,7-13,15-22H2,1-6H3,(H,44,45)(H,46,47)/b23-14+.
What are the key properties of 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate?
12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate has a molecular weight of 810.84 g/mol, XLogP of 6.83, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-(1,3-dicarboxyoxypropan-2-yl) 1-O-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxycarbonyloxymethyl] 2,10-dimethyldodecanedioate is sourced from PubChem (CID 167063507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).