2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol

C12H20O4 — CID 163602408

IUPAC2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol
SMILESC=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1OCCO
InChIInChI=1S/C12H20O4/c1-4-9-10(14-6-5-13)12(8-15-12)7-11(2,3)16-9/h4,9-10,13H,1,5-8H2,2-3H3/t9-,10-,12-/m1/s1
InChIKeyGYTRDVSVZAAOGB-CKYFFXLPSA-N
MW228.29 g/mol
LogP0.89
Rot. Bonds4

About 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol

2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol (PubChem CID 163602408) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol
PubChem CID163602408
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol
SMILESC=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1OCCO
InChIInChI=1S/C12H20O4/c1-4-9-10(14-6-5-13)12(8-15-12)7-11(2,3)16-9/h4,9-10,13H,1,5-8H2,2-3H3/t9-,10-,12-/m1/s1
InChIKeyGYTRDVSVZAAOGB-CKYFFXLPSA-N
XLogP0.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol?
The IUPAC name of 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol (CID 163602408) is 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol is C=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1OCCO.
What is the InChIKey of 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol?
The InChIKey is GYTRDVSVZAAOGB-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-9-10(14-6-5-13)12(8-15-12)7-11(2,3)16-9/h4,9-10,13H,1,5-8H2,2-3H3/t9-,10-,12-/m1/s1.
What are the key properties of 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol?
2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol has a molecular weight of 228.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R,5R)-5-ethenyl-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-4-yl]oxy]ethanol is sourced from PubChem (CID 163602408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).