methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate

C27H42O8 — CID 10885530

IUPACmethyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
SMILESCOCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/[C@@H](O)C[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C27H42O8/c1-18-13-20(28)15-19(16-34-25(31)26(2,3)4)22(35-17-32-7)11-9-10-12-27(5,6)23(29)21(14-18)24(30)33-8/h9-13,19-22,28H,14-17H2,1-8H3/b11-9+,12-10+,18-13+/t19-,20-,21?,22-/m1/s1
InChIKeyVMALLNRSTYVYCK-VPLICCKMSA-N
MW494.63 g/mol
LogP3.78
Rot. Bonds6

About methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate

methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate (PubChem CID 10885530) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
PubChem CID10885530
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Namemethyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
SMILESCOCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/[C@@H](O)C[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C27H42O8/c1-18-13-20(28)15-19(16-34-25(31)26(2,3)4)22(35-17-32-7)11-9-10-12-27(5,6)23(29)21(14-18)24(30)33-8/h9-13,19-22,28H,14-17H2,1-8H3/b11-9+,12-10+,18-13+/t19-,20-,21?,22-/m1/s1
InChIKeyVMALLNRSTYVYCK-VPLICCKMSA-N
XLogP3.78
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate with MolForge

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Related Compounds

Detalosylkrasilnikolide A
CID 170990039
methyl (1S,3E,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 139090203
methyl (5E,7E)-8-[(3S,4Z,6Z,10S,12E)-8-hydroxy-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-2-yl]nona-5,7-dienoate
CID 121299687
methyl (3E,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929099
methyl (3E,5R,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929555
methyl (3E,5R,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10973061
methyl (3E,5S,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 11016958
methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
CID 11103640
methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
CID 11383726
methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-3-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)pentadeca-5,7,13-trienoate
CID 11814280
dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
CID 12070912

Frequently Asked Questions

What is the IUPAC name of methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate?
The IUPAC name of methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate (CID 10885530) is methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate.
What is the SMILES notation for methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate?
The canonical SMILES for methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate is COCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/[C@@H](O)C[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate?
The InChIKey is VMALLNRSTYVYCK-VPLICCKMSA-N. The full InChI is InChI=1S/C27H42O8/c1-18-13-20(28)15-19(16-34-25(31)26(2,3)4)22(35-17-32-7)11-9-10-12-27(5,6)23(29)21(14-18)24(30)33-8/h9-13,19-22,28H,14-17H2,1-8H3/b11-9+,12-10+,18-13+/t19-,20-,21?,22-/m1/s1.
What are the key properties of methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate?
methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5S,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-5-hydroxy-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate is sourced from PubChem (CID 10885530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).