(1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]

C12H18O3 — CID 10987533

IUPAC(1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]
SMILESCC1(C)COC2(C[C@H]3C=C[C@@H](C2)O3)OC1
InChIInChI=1S/C12H18O3/c1-11(2)7-13-12(14-8-11)5-9-3-4-10(6-12)15-9/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyMMICQKYZIFUSFX-AOOOYVTPSA-N
MW210.27 g/mol
LogP1.87
Rot. Bonds

About (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]

(1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene] (PubChem CID 10987533) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene].

Molecular Properties

Compound Name(1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]
PubChem CID10987533
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]
SMILESCC1(C)COC2(C[C@H]3C=C[C@@H](C2)O3)OC1
InChIInChI=1S/C12H18O3/c1-11(2)7-13-12(14-8-11)5-9-3-4-10(6-12)15-9/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyMMICQKYZIFUSFX-AOOOYVTPSA-N
XLogP1.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]?
The IUPAC name of (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene] (CID 10987533) is (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene].
What is the SMILES notation for (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]?
The canonical SMILES for (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene] is CC1(C)COC2(C[C@H]3C=C[C@@H](C2)O3)OC1.
What is the InChIKey of (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]?
The InChIKey is MMICQKYZIFUSFX-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)7-13-12(14-8-11)5-9-3-4-10(6-12)15-9/h3-4,9-10H,5-8H2,1-2H3/t9-,10+.
What are the key properties of (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene]?
(1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene] has a molecular weight of 210.27 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-5,5-dimethylspiro[1,3-dioxane-2,3'-8-oxabicyclo[3.2.1]oct-6-ene] is sourced from PubChem (CID 10987533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).