(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane

C11H18O2 — CID 59552182

IUPAC(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane
SMILESC=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-5-9-8(2)11(7-12-11)6-10(3,4)13-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9-,11-/m1/s1
InChIKeyGZJBTXQQWBZUKL-FXPVBKGRSA-N
MW182.26 g/mol
LogP2.14
Rot. Bonds1

About (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane

(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane (PubChem CID 59552182) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane
PubChem CID59552182
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane
SMILESC=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-5-9-8(2)11(7-12-11)6-10(3,4)13-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9-,11-/m1/s1
InChIKeyGZJBTXQQWBZUKL-FXPVBKGRSA-N
XLogP2.14
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane?
The IUPAC name of (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane (CID 59552182) is (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane is C=C[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane?
The InChIKey is GZJBTXQQWBZUKL-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9-8(2)11(7-12-11)6-10(3,4)13-9/h5,8-9H,1,6-7H2,2-4H3/t8-,9-,11-/m1/s1.
What are the key properties of (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane?
(3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane has a molecular weight of 182.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-ethenyl-4,7,7-trimethyl-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 59552182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).