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

C29H44O9 — CID 11016958

IUPACmethyl (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
SMILESCOCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/[C@@H](OC(C)=O)C[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C29H44O9/c1-19-14-22(38-20(2)30)16-21(17-36-27(33)28(3,4)5)24(37-18-34-8)12-10-11-13-29(6,7)25(31)23(15-19)26(32)35-9/h10-14,21-24H,15-18H2,1-9H3/b12-10+,13-11+,19-14+/t21-,22-,23?,24-/m1/s1
InChIKeyBKQCFBUQHHUHLC-ZTDOKVKWSA-N
MW536.66 g/mol
LogP4.35
Rot. Bonds7

About 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

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 (PubChem CID 11016958) has the molecular formula C29H44O9 and a molecular weight of 536.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11016958
Molecular FormulaC29H44O9
Molecular Weight536.66 g/mol
Exact Mass536.30
IUPAC Namemethyl (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
SMILESCOCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/[C@@H](OC(C)=O)C[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C29H44O9/c1-19-14-22(38-20(2)30)16-21(17-36-27(33)28(3,4)5)24(37-18-34-8)12-10-11-13-29(6,7)25(31)23(15-19)26(32)35-9/h10-14,21-24H,15-18H2,1-9H3/b12-10+,13-11+,19-14+/t21-,22-,23?,24-/m1/s1
InChIKeyBKQCFBUQHHUHLC-ZTDOKVKWSA-N
XLogP4.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Related Compounds

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 (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
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 (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
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 (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
CID 11103786
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
[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate
CID 11559221
dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
CID 12070912
dimethyl (3Z,5E,7R,8R,11Z)-8-(methoxymethoxy)-7,11-dimethyl-13-oxocyclotetradeca-3,5,11-triene-1,1-dicarboxylate
CID 15466587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/[C@@H](OC(C)=O)C[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BKQCFBUQHHUHLC-ZTDOKVKWSA-N. The full InChI is InChI=1S/C29H44O9/c1-19-14-22(38-20(2)30)16-21(17-36-27(33)28(3,4)5)24(37-18-34-8)12-10-11-13-29(6,7)25(31)23(15-19)26(32)35-9/h10-14,21-24H,15-18H2,1-9H3/b12-10+,13-11+,19-14+/t21-,22-,23?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11016958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).