[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate

C36H38O9 — CID 6613552

IUPAC[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@H]2OC(=O)[C@H](Cc3ccccc3)CC=CC[C@@H](Cc3ccccc3)C(=O)O[C@@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H38O9/c1-41-36-32(45-33(38)26-17-9-4-10-18-26)31-30(29(23-37)42-36)43-34(39)27(21-24-13-5-2-6-14-24)19-11-12-20-28(35(40)44-31)22-25-15-7-3-8-16-25/h2-18,27-32,36-37H,19-23H2,1H3/t27-,28-,29+,30+,31-,32-,36-/m0/s1
InChIKeyFDSPGLUURQQQNT-PXKZKPFESA-N
MW614.69 g/mol
LogP4.47
Rot. Bonds8

About [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate

[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate (PubChem CID 6613552) has the molecular formula C36H38O9 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
PubChem CID6613552
Molecular FormulaC36H38O9
Molecular Weight614.69 g/mol
Exact Mass614.25
IUPAC Name[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@H]2OC(=O)[C@H](Cc3ccccc3)CC=CC[C@@H](Cc3ccccc3)C(=O)O[C@@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H38O9/c1-41-36-32(45-33(38)26-17-9-4-10-18-26)31-30(29(23-37)42-36)43-34(39)27(21-24-13-5-2-6-14-24)19-11-12-20-28(35(40)44-31)22-25-15-7-3-8-16-25/h2-18,27-32,36-37H,19-23H2,1H3/t27-,28-,29+,30+,31-,32-,36-/m0/s1
InChIKeyFDSPGLUURQQQNT-PXKZKPFESA-N
XLogP4.47
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The IUPAC name of [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate (CID 6613552) is [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate.
What is the SMILES notation for [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The canonical SMILES for [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate is CO[C@H]1O[C@H](CO)[C@H]2OC(=O)[C@H](Cc3ccccc3)CC=CC[C@@H](Cc3ccccc3)C(=O)O[C@@H]2[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The InChIKey is FDSPGLUURQQQNT-PXKZKPFESA-N. The full InChI is InChI=1S/C36H38O9/c1-41-36-32(45-33(38)26-17-9-4-10-18-26)31-30(29(23-37)42-36)43-34(39)27(21-24-13-5-2-6-14-24)19-11-12-20-28(35(40)44-31)22-25-15-7-3-8-16-25/h2-18,27-32,36-37H,19-23H2,1H3/t27-,28-,29+,30+,31-,32-,36-/m0/s1.
What are the key properties of [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate has a molecular weight of 614.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate is sourced from PubChem (CID 6613552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).