(3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane

C19H34O6 — CID 118478078

IUPAC(3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane
SMILESC=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1OCCOCCOCCOCCC
InChIInChI=1S/C19H34O6/c1-5-7-20-8-9-21-10-11-22-12-13-23-17-16(6-2)25-18(3,4)14-19(17)15-24-19/h6,16-17H,2,5,7-15H2,1,3-4H3/t16-,17-,19-/m1/s1
InChIKeyJVILKPKULZMAJX-ZHALLVOQSA-N
MW358.48 g/mol
LogP2.35
Rot. Bonds13

About (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane

(3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane (PubChem CID 118478078) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane
PubChem CID118478078
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name(3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane
SMILESC=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1OCCOCCOCCOCCC
InChIInChI=1S/C19H34O6/c1-5-7-20-8-9-21-10-11-22-12-13-23-17-16(6-2)25-18(3,4)14-19(17)15-24-19/h6,16-17H,2,5,7-15H2,1,3-4H3/t16-,17-,19-/m1/s1
InChIKeyJVILKPKULZMAJX-ZHALLVOQSA-N
XLogP2.35
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane?
The IUPAC name of (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane (CID 118478078) is (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane is C=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1OCCOCCOCCOCCC.
What is the InChIKey of (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane?
The InChIKey is JVILKPKULZMAJX-ZHALLVOQSA-N. The full InChI is InChI=1S/C19H34O6/c1-5-7-20-8-9-21-10-11-22-12-13-23-17-16(6-2)25-18(3,4)14-19(17)15-24-19/h6,16-17H,2,5,7-15H2,1,3-4H3/t16-,17-,19-/m1/s1.
What are the key properties of (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane?
(3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane has a molecular weight of 358.48 g/mol, XLogP of 2.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-ethenyl-7,7-dimethyl-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 118478078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).