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

C38H42O9 — CID 23899965

IUPAC[(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]2OC(=O)[C@H](Cc3ccccc3)C/C=C/C[C@@H](Cc3ccccc3)C(=O)O[C@@H]12
InChIInChI=1S/C38H42O9/c1-43-38-35-34(33(31(25-39)44-38)45-32(40)22-21-26-13-5-2-6-14-26)46-36(41)29(23-27-15-7-3-8-16-27)19-11-12-20-30(37(42)47-35)24-28-17-9-4-10-18-28/h2-18,29-31,33-35,38-39H,19-25H2,1H3/b12-11+/t29-,30-,31+,33+,34-,35+,38-/m0/s1
InChIKeyGBJYFRSEXPIWDT-YUYSRHSCSA-N
MW642.75 g/mol
LogP4.79
Rot. Bonds10

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

[(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate (PubChem CID 23899965) has the molecular formula C38H42O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
PubChem CID23899965
Molecular FormulaC38H42O9
Molecular Weight642.75 g/mol
Exact Mass642.28
IUPAC Name[(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]2OC(=O)[C@H](Cc3ccccc3)C/C=C/C[C@@H](Cc3ccccc3)C(=O)O[C@@H]12
InChIInChI=1S/C38H42O9/c1-43-38-35-34(33(31(25-39)44-38)45-32(40)22-21-26-13-5-2-6-14-26)46-36(41)29(23-27-15-7-3-8-16-27)19-11-12-20-30(37(42)47-35)24-28-17-9-4-10-18-28/h2-18,29-31,33-35,38-39H,19-25H2,1H3/b12-11+/t29-,30-,31+,33+,34-,35+,38-/m0/s1
InChIKeyGBJYFRSEXPIWDT-YUYSRHSCSA-N
XLogP4.79
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 54.79
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,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
The IUPAC name of [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate (CID 23899965) is [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate.
What is the SMILES notation for [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
The canonical SMILES for [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]2OC(=O)[C@H](Cc3ccccc3)C/C=C/C[C@@H](Cc3ccccc3)C(=O)O[C@@H]12.
What is the InChIKey of [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
The InChIKey is GBJYFRSEXPIWDT-YUYSRHSCSA-N. The full InChI is InChI=1S/C38H42O9/c1-43-38-35-34(33(31(25-39)44-38)45-32(40)22-21-26-13-5-2-6-14-26)46-36(41)29(23-27-15-7-3-8-16-27)19-11-12-20-30(37(42)47-35)24-28-17-9-4-10-18-28/h2-18,29-31,33-35,38-39H,19-25H2,1H3/b12-11+/t29-,30-,31+,33+,34-,35+,38-/m0/s1.
What are the key properties of [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
[(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate has a molecular weight of 642.75 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate is sourced from PubChem (CID 23899965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).