methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate

C14H22O4 — CID 10978004

IUPACmethyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
SMILESC=C[C@H]1OC(C)(C)O[C@H](C(=C)C)[C@]1(C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-8-10-14(6,12(15)16-7)11(9(2)3)18-13(4,5)17-10/h8,10-11H,1-2H2,3-7H3/t10-,11-,14-/m1/s1
InChIKeyGBERZOXAKODLDW-JTNHKYCSSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds3

About methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate

methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate (PubChem CID 10978004) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
PubChem CID10978004
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
SMILESC=C[C@H]1OC(C)(C)O[C@H](C(=C)C)[C@]1(C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-8-10-14(6,12(15)16-7)11(9(2)3)18-13(4,5)17-10/h8,10-11H,1-2H2,3-7H3/t10-,11-,14-/m1/s1
InChIKeyGBERZOXAKODLDW-JTNHKYCSSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate (CID 10978004) is methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate is C=C[C@H]1OC(C)(C)O[C@H](C(=C)C)[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
The InChIKey is GBERZOXAKODLDW-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H22O4/c1-8-10-14(6,12(15)16-7)11(9(2)3)18-13(4,5)17-10/h8,10-11H,1-2H2,3-7H3/t10-,11-,14-/m1/s1.
What are the key properties of methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 10978004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).