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

C22H34O8 — CID 135060834

IUPAC2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
SMILESC=CCCCOC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OCCCC(=C)C=C
InChIInChI=1S/C22H34O8/c1-8-10-11-14-27-19(23)17-18(20(24)28-15-12-13-16(3)9-2)30-22(5,26-7)21(4,25-6)29-17/h8-9,17-18H,1-3,10-15H2,4-7H3
InChIKeyMVONWVHNWKOMAN-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.07
Rot. Bonds13

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

2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate (PubChem CID 135060834) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
PubChem CID135060834
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
SMILESC=CCCCOC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OCCCC(=C)C=C
InChIInChI=1S/C22H34O8/c1-8-10-11-14-27-19(23)17-18(20(24)28-15-12-13-16(3)9-2)30-22(5,26-7)21(4,25-6)29-17/h8-9,17-18H,1-3,10-15H2,4-7H3
InChIKeyMVONWVHNWKOMAN-UHFFFAOYSA-N
XLogP3.07
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
The IUPAC name of 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate (CID 135060834) is 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate is C=CCCCOC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OCCCC(=C)C=C.
What is the InChIKey of 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
The InChIKey is MVONWVHNWKOMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8/c1-8-10-11-14-27-19(23)17-18(20(24)28-15-12-13-16(3)9-2)30-22(5,26-7)21(4,25-6)29-17/h8-9,17-18H,1-3,10-15H2,4-7H3.
What are the key properties of 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate?
2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-methylidenehex-5-enyl) 3-O-pent-4-enyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate is sourced from PubChem (CID 135060834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).