[(1S,4R,6Z,9R,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] 4-bromobenzoate

C36H37BrO9 — CID 24868645

About [(1S,4R,6Z,9R,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] 4-bromobenzoate

[(1S,4R,6Z,9R,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] 4-bromobenzoate (PubChem CID 24868645) has the molecular formula C36H37BrO9 and a molecular weight of 693.59 g/mol. Its IUPAC name is [(1S,4R,6Z,9R,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] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(1S,4R,6Z,9R,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] 4-bromobenzoate
• PubChem CID: 24868645
• Molecular Formula: C36H37BrO9
• Molecular Weight: 693.59 g/mol
• Exact Mass: 692.16
• IUPAC Name: [(1S,4R,6Z,9R,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] 4-bromobenzoate
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H]2OC(=O)[C@@H](Cc3ccccc3)C/C=C\C[C@H](Cc3ccccc3)C(=O)O[C@@H]12
• InChI: InChI=1S/C36H37BrO9/c1-42-36-32-31(30(29(22-38)43-36)44-33(39)25-16-18-28(37)19-17-25)45-34(40)26(20-23-10-4-2-5-11-23)14-8-9-15-27(35(41)46-32)21-24-12-6-3-7-13-24/h2-13,16-19,26-27,29-32,36,38H,14-15,20-22H2,1H3/b9-8-/t26-,27-,29-,30-,31+,32-,36+/m1/s1
• InChIKey: WUZZYENXETVQKW-NGERWCRMSA-N
• XLogP: 5.23
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6Z,9R,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] 4-bromobenzoate?

The IUPAC name of [(1S,4R,6Z,9R,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] 4-bromobenzoate (CID 24868645) is [(1S,4R,6Z,9R,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] 4-bromobenzoate.

What is the SMILES notation for [(1S,4R,6Z,9R,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] 4-bromobenzoate?

The canonical SMILES for [(1S,4R,6Z,9R,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] 4-bromobenzoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(Br)cc2)[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,4R,6Z,9R,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] 4-bromobenzoate?

The InChIKey is WUZZYENXETVQKW-NGERWCRMSA-N. The full InChI is InChI=1S/C36H37BrO9/c1-42-36-32-31(30(29(22-38)43-36)44-33(39)25-16-18-28(37)19-17-25)45-34(40)26(20-23-10-4-2-5-11-23)14-8-9-15-27(35(41)46-32)21-24-12-6-3-7-13-24/h2-13,16-19,26-27,29-32,36,38H,14-15,20-22H2,1H3/b9-8-/t26-,27-,29-,30-,31+,32-,36+/m1/s1.

What are the key properties of [(1S,4R,6Z,9R,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] 4-bromobenzoate?

[(1S,4R,6Z,9R,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] 4-bromobenzoate has a molecular weight of 693.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6Z,9R,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] 4-bromobenzoate is sourced from PubChem (CID 24868645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).