7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene

C11H16O3 — CID 102254787

IUPAC7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC[C@@H]1O[C@@H]1C1=CC2(CCC1)OCCO2
InChIInChI=1S/C11H16O3/c1-8-10(14-8)9-3-2-4-11(7-9)12-5-6-13-11/h7-8,10H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyZYOOWHMYWLTQCJ-WPRPVWTQSA-N
MW196.25 g/mol
LogP1.63
Rot. Bonds1

About 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene

7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 102254787) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID102254787
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC[C@@H]1O[C@@H]1C1=CC2(CCC1)OCCO2
InChIInChI=1S/C11H16O3/c1-8-10(14-8)9-3-2-4-11(7-9)12-5-6-13-11/h7-8,10H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyZYOOWHMYWLTQCJ-WPRPVWTQSA-N
XLogP1.63
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene (CID 102254787) is 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene is C[C@@H]1O[C@@H]1C1=CC2(CCC1)OCCO2.
What is the InChIKey of 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is ZYOOWHMYWLTQCJ-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-10(14-8)9-3-2-4-11(7-9)12-5-6-13-11/h7-8,10H,2-6H2,1H3/t8-,10-/m0/s1.
What are the key properties of 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene?
7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 196.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 102254787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).