methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate

C13H22O6 — CID 101271103

IUPACmethyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C13H22O6/c1-7-8-13(10(14)15-4)9-18-11(2,16-5)12(3,17-6)19-13/h7H,1,8-9H2,2-6H3/t11-,12-,13+/m1/s1
InChIKeyJATRWLSTGKUJDS-UPJWGTAASA-N
MW274.31 g/mol
LogP1.25
Rot. Bonds5

About methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate

methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate (PubChem CID 101271103) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate
PubChem CID101271103
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namemethyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate
SMILESC=CC[C@@]1(C(=O)OC)CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C13H22O6/c1-7-8-13(10(14)15-4)9-18-11(2,16-5)12(3,17-6)19-13/h7H,1,8-9H2,2-6H3/t11-,12-,13+/m1/s1
InChIKeyJATRWLSTGKUJDS-UPJWGTAASA-N
XLogP1.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate (CID 101271103) is methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate is C=CC[C@@]1(C(=O)OC)CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate?
The InChIKey is JATRWLSTGKUJDS-UPJWGTAASA-N. The full InChI is InChI=1S/C13H22O6/c1-7-8-13(10(14)15-4)9-18-11(2,16-5)12(3,17-6)19-13/h7H,1,8-9H2,2-6H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate?
methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-2-prop-2-enyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 101271103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).