[(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

C24H30O9 — CID 6613542

IUPAC[(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
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@H](C)CC=CC[C@@H](C)C(=O)O[C@@H]12
InChIInChI=1S/C24H30O9/c1-14-9-7-8-10-15(2)22(27)33-20-19(32-21(14)26)18(17(13-25)30-24(20)29-3)31-23(28)16-11-5-4-6-12-16/h4-8,11-12,14-15,17-20,24-25H,9-10,13H2,1-3H3/t14-,15-,17-,18-,19+,20-,24+/m1/s1
InChIKeyCNWIZONLMKRBRV-LRRCKAGMSA-N
MW462.50 g/mol
LogP2.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 6613542) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6613542
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(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
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@H](C)CC=CC[C@@H](C)C(=O)O[C@@H]12
InChIInChI=1S/C24H30O9/c1-14-9-7-8-10-15(2)22(27)33-20-19(32-21(14)26)18(17(13-25)30-24(20)29-3)31-23(28)16-11-5-4-6-12-16/h4-8,11-12,14-15,17-20,24-25H,9-10,13H2,1-3H3/t14-,15-,17-,18-,19+,20-,24+/m1/s1
InChIKeyCNWIZONLMKRBRV-LRRCKAGMSA-N
XLogP2.02
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.02
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)[C@H](C)CC=CC[C@@H](C)C(=O)O[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is CNWIZONLMKRBRV-LRRCKAGMSA-N. The full InChI is InChI=1S/C24H30O9/c1-14-9-7-8-10-15(2)22(27)33-20-19(32-21(14)26)18(17(13-25)30-24(20)29-3)31-23(28)16-11-5-4-6-12-16/h4-8,11-12,14-15,17-20,24-25H,9-10,13H2,1-3H3/t14-,15-,17-,18-,19+,20-,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 462.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6613542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).