2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate

C18H26O8 — CID 135060831

IUPAC2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
SMILESC=CCOC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OCC(=C)C=C
InChIInChI=1S/C18H26O8/c1-8-10-23-15(19)13-14(16(20)24-11-12(3)9-2)26-18(5,22-7)17(4,21-6)25-13/h8-9,13-14H,1-3,10-11H2,4-7H3
InChIKeyWCRKZJDECWRYLQ-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.51
Rot. Bonds9

About 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate

2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate (PubChem CID 135060831) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
PubChem CID135060831
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
SMILESC=CCOC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OCC(=C)C=C
InChIInChI=1S/C18H26O8/c1-8-10-23-15(19)13-14(16(20)24-11-12(3)9-2)26-18(5,22-7)17(4,21-6)25-13/h8-9,13-14H,1-3,10-11H2,4-7H3
InChIKeyWCRKZJDECWRYLQ-UHFFFAOYSA-N
XLogP1.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
The IUPAC name of 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate (CID 135060831) is 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate is C=CCOC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OCC(=C)C=C.
What is the InChIKey of 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
The InChIKey is WCRKZJDECWRYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-8-10-23-15(19)13-14(16(20)24-11-12(3)9-2)26-18(5,22-7)17(4,21-6)25-13/h8-9,13-14H,1-3,10-11H2,4-7H3.
What are the key properties of 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylidenebut-3-enyl) 3-O-prop-2-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate is sourced from PubChem (CID 135060831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).