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

C22H26O9 — CID 6613638

IUPAC[(1S,12R,13R,15S,16R)-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)CCC=CCCC(=O)O[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H26O9/c1-27-22-20(31-21(26)14-9-5-4-6-10-14)19-18(15(13-23)28-22)29-16(24)11-7-2-3-8-12-17(25)30-19/h2-6,9-10,15,18-20,22-23H,7-8,11-13H2,1H3/t15-,18-,19+,20-,22+/m1/s1
InChIKeyZMLRAYREONRERO-PGPONNFDSA-N
MW434.44 g/mol
LogP1.53
Rot. Bonds4

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

[(1S,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate (PubChem CID 6613638) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is [(1S,12R,13R,15S,16R)-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,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
PubChem CID6613638
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name[(1S,12R,13R,15S,16R)-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)CCC=CCCC(=O)O[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H26O9/c1-27-22-20(31-21(26)14-9-5-4-6-10-14)19-18(15(13-23)28-22)29-16(24)11-7-2-3-8-12-17(25)30-19/h2-6,9-10,15,18-20,22-23H,7-8,11-13H2,1H3/t15-,18-,19+,20-,22+/m1/s1
InChIKeyZMLRAYREONRERO-PGPONNFDSA-N
XLogP1.53
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.53
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,12R,13R,15S,16R)-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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Related Compounds

[(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
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(1S,4R,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613542
[(1S,4S,9S,12S,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] benzoate
CID 6613585
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
CID 6613546

Frequently Asked Questions

What is the IUPAC name of [(1S,12R,13R,15S,16R)-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,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate (CID 6613638) is [(1S,12R,13R,15S,16R)-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,12R,13R,15S,16R)-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,12R,13R,15S,16R)-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)CCC=CCCC(=O)O[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
The InChIKey is ZMLRAYREONRERO-PGPONNFDSA-N. The full InChI is InChI=1S/C22H26O9/c1-27-22-20(31-21(26)14-9-5-4-6-10-14)19-18(15(13-23)28-22)29-16(24)11-7-2-3-8-12-17(25)30-19/h2-6,9-10,15,18-20,22-23H,7-8,11-13H2,1H3/t15-,18-,19+,20-,22+/m1/s1.
What are the key properties of [(1S,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate?
[(1S,12R,13R,15S,16R)-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 434.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12R,13R,15S,16R)-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 6613638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).