methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

C14H24O6 — CID 11335215

IUPACmethyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESC=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)OC
InChIInChI=1S/C14H24O6/c1-7-8-9-10-11(12(15)16-4)20-14(3,18-6)13(2,17-5)19-10/h7,10-11H,1,8-9H2,2-6H3/t10-,11+,13+,14+/m0/s1
InChIKeyGQQUAAUFOJSOII-OIMNJJJWSA-N
MW288.34 g/mol
LogP1.63
Rot. Bonds6

About methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (PubChem CID 11335215) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
PubChem CID11335215
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namemethyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESC=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)OC
InChIInChI=1S/C14H24O6/c1-7-8-9-10-11(12(15)16-4)20-14(3,18-6)13(2,17-5)19-10/h7,10-11H,1,8-9H2,2-6H3/t10-,11+,13+,14+/m0/s1
InChIKeyGQQUAAUFOJSOII-OIMNJJJWSA-N
XLogP1.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
ethyl (3R)-3-(oxan-2-yloxy)hept-6-enoate
CID 71408092
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
CID 166442044
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652
ethyl 2-(3,4-dihydro-2H-pyran-2-yl)-2-methoxyacetate
CID 23190412
methyl 2-(3,4-dihydro-2H-pyran-2-yl)-2-methoxyacetate
CID 23190413
methyl 3-[(2R)-oxan-2-yl]oxyhept-6-enoate
CID 53669977

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (CID 11335215) is methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is C=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The InChIKey is GQQUAAUFOJSOII-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H24O6/c1-7-8-9-10-11(12(15)16-4)20-14(3,18-6)13(2,17-5)19-10/h7,10-11H,1,8-9H2,2-6H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 11335215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).