methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate

C18H24O5 — CID 163003405

IUPACmethyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
SMILESCOC(=O)/C1=C/[C@@H](OC(C)=O)C(C)(C)/C=C\C(=O)/C(C)=C\CC1
InChIInChI=1S/C18H24O5/c1-12-7-6-8-14(17(21)22-5)11-16(23-13(2)19)18(3,4)10-9-15(12)20/h7,9-11,16H,6,8H2,1-5H3/b10-9-,12-7-,14-11+/t16-/m1/s1
InChIKeyCLNDAYOHEVNSFF-JSMVRMJPSA-N
MW320.39 g/mol
LogP2.91
Rot. Bonds2

About methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate

methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate (PubChem CID 163003405) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
PubChem CID163003405
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
SMILESCOC(=O)/C1=C/[C@@H](OC(C)=O)C(C)(C)/C=C\C(=O)/C(C)=C\CC1
InChIInChI=1S/C18H24O5/c1-12-7-6-8-14(17(21)22-5)11-16(23-13(2)19)18(3,4)10-9-15(12)20/h7,9-11,16H,6,8H2,1-5H3/b10-9-,12-7-,14-11+/t16-/m1/s1
InChIKeyCLNDAYOHEVNSFF-JSMVRMJPSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
The IUPAC name of methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate (CID 163003405) is methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate.
What is the SMILES notation for methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
The canonical SMILES for methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate is COC(=O)/C1=C/[C@@H](OC(C)=O)C(C)(C)/C=C\C(=O)/C(C)=C\CC1.
What is the InChIKey of methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
The InChIKey is CLNDAYOHEVNSFF-JSMVRMJPSA-N. The full InChI is InChI=1S/C18H24O5/c1-12-7-6-8-14(17(21)22-5)11-16(23-13(2)19)18(3,4)10-9-15(12)20/h7,9-11,16H,6,8H2,1-5H3/b10-9-,12-7-,14-11+/t16-/m1/s1.
What are the key properties of methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate?
methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate is sourced from PubChem (CID 163003405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).