(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one

C12H18O3 — CID 135069914

IUPAC(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
SMILESCC1(C)C2CC(=O)[C@@]3(CCCOO3)C1C2
InChIInChI=1S/C12H18O3/c1-11(2)8-6-9(11)12(10(13)7-8)4-3-5-14-15-12/h8-9H,3-7H2,1-2H3/t8?,9?,12-/m1/s1
InChIKeyUQYAYYJKFJQKRB-SHVIVCPWSA-N
MW210.27 g/mol
LogP2.10
Rot. Bonds

About (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one

(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one (PubChem CID 135069914) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one.

Molecular Properties

Compound Name(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
PubChem CID135069914
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
SMILESCC1(C)C2CC(=O)[C@@]3(CCCOO3)C1C2
InChIInChI=1S/C12H18O3/c1-11(2)8-6-9(11)12(10(13)7-8)4-3-5-14-15-12/h8-9H,3-7H2,1-2H3/t8?,9?,12-/m1/s1
InChIKeyUQYAYYJKFJQKRB-SHVIVCPWSA-N
XLogP2.10
TPSA35.53 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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one?
The IUPAC name of (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one (CID 135069914) is (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one.
What is the SMILES notation for (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one?
The canonical SMILES for (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one is CC1(C)C2CC(=O)[C@@]3(CCCOO3)C1C2.
What is the InChIKey of (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one?
The InChIKey is UQYAYYJKFJQKRB-SHVIVCPWSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)8-6-9(11)12(10(13)7-8)4-3-5-14-15-12/h8-9H,3-7H2,1-2H3/t8?,9?,12-/m1/s1.
What are the key properties of (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one?
(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one has a molecular weight of 210.27 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one is sourced from PubChem (CID 135069914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).