[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

C19H28O6 — CID 42636476

IUPAC[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESCO[C@]12CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@H]3CC(=O)O[C@@H]3/C=C\1C)O2
InChIInChI=1S/C19H28O6/c1-11(2)17(21)24-15-10-18(4)6-7-19(22-5,25-18)12(3)8-14-13(15)9-16(20)23-14/h8,11,13-15H,6-7,9-10H2,1-5H3/b12-8-/t13-,14+,15+,18+,19-/m0/s1
InChIKeyCLPJLFNRNKCZHB-JFZYMEALSA-N
MW352.43 g/mol
LogP2.75
Rot. Bonds3

About [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (PubChem CID 42636476) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
PubChem CID42636476
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESCO[C@]12CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@H]3CC(=O)O[C@@H]3/C=C\1C)O2
InChIInChI=1S/C19H28O6/c1-11(2)17(21)24-15-10-18(4)6-7-19(22-5,25-18)12(3)8-14-13(15)9-16(20)23-14/h8,11,13-15H,6-7,9-10H2,1-5H3/b12-8-/t13-,14+,15+,18+,19-/m0/s1
InChIKeyCLPJLFNRNKCZHB-JFZYMEALSA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (CID 42636476) is [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is CO[C@]12CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@H]3CC(=O)O[C@@H]3/C=C\1C)O2.
What is the InChIKey of [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The InChIKey is CLPJLFNRNKCZHB-JFZYMEALSA-N. The full InChI is InChI=1S/C19H28O6/c1-11(2)17(21)24-15-10-18(4)6-7-19(22-5,25-18)12(3)8-14-13(15)9-16(20)23-14/h8,11,13-15H,6-7,9-10H2,1-5H3/b12-8-/t13-,14+,15+,18+,19-/m0/s1.
What are the key properties of [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate has a molecular weight of 352.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is sourced from PubChem (CID 42636476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).