[(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

C20H28O7 — CID 162987294

IUPAC[(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C=C(C)[C@]3(OC)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C20H28O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h7,10,13-16,21H,4,8-9H2,1-3,5-6H3/t13-,14-,15+,16+,19+,20+/m1/s1
InChIKeyUJTXWJQFNVFXLU-JGCABRRYSA-N
MW380.44 g/mol
LogP1.88
Rot. Bonds3

About [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

[(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (PubChem CID 162987294) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
PubChem CID162987294
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C=C(C)[C@]3(OC)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C20H28O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h7,10,13-16,21H,4,8-9H2,1-3,5-6H3/t13-,14-,15+,16+,19+,20+/m1/s1
InChIKeyUJTXWJQFNVFXLU-JGCABRRYSA-N
XLogP1.88
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-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,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The IUPAC name of [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (CID 162987294) is [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C=C(C)[C@]3(OC)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The InChIKey is UJTXWJQFNVFXLU-JGCABRRYSA-N. The full InChI is InChI=1S/C20H28O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h7,10,13-16,21H,4,8-9H2,1-3,5-6H3/t13-,14-,15+,16+,19+,20+/m1/s1.
What are the key properties of [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
[(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate has a molecular weight of 380.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is sourced from PubChem (CID 162987294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).