methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate

C16H20O5 — CID 44579872

IUPACmethyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C(=O)OC)=C\C[C@H]12
InChIInChI=1S/C16H20O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,11-13H,1,5-8H2,2-3H3/b10-4+/t11-,12+,13-,16-/m1/s1
InChIKeyJXOSBNBCTRYGNH-JHMSBIDHSA-N
MW292.33 g/mol
LogP1.92
Rot. Bonds1

About methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate

methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate (PubChem CID 44579872) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate
PubChem CID44579872
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C(=O)OC)=C\C[C@H]12
InChIInChI=1S/C16H20O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,11-13H,1,5-8H2,2-3H3/b10-4+/t11-,12+,13-,16-/m1/s1
InChIKeyJXOSBNBCTRYGNH-JHMSBIDHSA-N
XLogP1.92
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate?
The IUPAC name of methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate (CID 44579872) is methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate is C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C(=O)OC)=C\C[C@H]12.
What is the InChIKey of methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate?
The InChIKey is JXOSBNBCTRYGNH-JHMSBIDHSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,11-13H,1,5-8H2,2-3H3/b10-4+/t11-,12+,13-,16-/m1/s1.
What are the key properties of methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate?
methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate is sourced from PubChem (CID 44579872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).