methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate

C34H54O11 — CID 11028632

IUPACmethyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate
SMILESCOCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)COC1CCCCO1)OC(C)=O
InChIInChI=1S/C34H54O11/c1-24(21-42-31-15-11-13-17-41-31)18-27(45-25(2)35)19-26(22-43-32(38)33(3,4)5)28(44-23-39-8)14-10-12-16-34(6,7)29(36)20-30(37)40-9/h10,12,14,16,18,26-28,31H,11,13,15,17,19-23H2,1-9H3/b14-10+,16-12+,24-18+/t26-,27?,28-,31?/m1/s1
InChIKeyKSJCBHKCOIPBPF-LIQMLYSLSA-N
MW638.80 g/mol
LogP5.26
Rot. Bonds19

About methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate

methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate (PubChem CID 11028632) has the molecular formula C34H54O11 and a molecular weight of 638.80 g/mol. Its IUPAC name is methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate.

Molecular Properties

Compound Namemethyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate
PubChem CID11028632
Molecular FormulaC34H54O11
Molecular Weight638.80 g/mol
Exact Mass638.37
IUPAC Namemethyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate
SMILESCOCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)COC1CCCCO1)OC(C)=O
InChIInChI=1S/C34H54O11/c1-24(21-42-31-15-11-13-17-41-31)18-27(45-25(2)35)19-26(22-43-32(38)33(3,4)5)28(44-23-39-8)14-10-12-16-34(6,7)29(36)20-30(37)40-9/h10,12,14,16,18,26-28,31H,11,13,15,17,19-23H2,1-9H3/b14-10+,16-12+,24-18+/t26-,27?,28-,31?/m1/s1
InChIKeyKSJCBHKCOIPBPF-LIQMLYSLSA-N
XLogP5.26
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate?
The IUPAC name of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate (CID 11028632) is methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate.
What is the SMILES notation for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate?
The canonical SMILES for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate is COCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)COC1CCCCO1)OC(C)=O.
What is the InChIKey of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate?
The InChIKey is KSJCBHKCOIPBPF-LIQMLYSLSA-N. The full InChI is InChI=1S/C34H54O11/c1-24(21-42-31-15-11-13-17-41-31)18-27(45-25(2)35)19-26(22-43-32(38)33(3,4)5)28(44-23-39-8)14-10-12-16-34(6,7)29(36)20-30(37)40-9/h10,12,14,16,18,26-28,31H,11,13,15,17,19-23H2,1-9H3/b14-10+,16-12+,24-18+/t26-,27?,28-,31?/m1/s1.
What are the key properties of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate?
methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate has a molecular weight of 638.80 g/mol, XLogP of 5.26, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate is sourced from PubChem (CID 11028632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).