(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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Related Compounds

(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one
CID 102246365
(1S,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468510
(1R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,1'-cyclopropane]-3-one
CID 13468509
(1R,2S,5S)-spiro[bicyclo[3.2.1]octane-2,2'-oxolane]-3-one
CID 10535379
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
(6S,7R,9S)-7,9-dimethyl-1-oxaspiro[5.5]undecan-11-one
CID 125452235
azane;3,3-dimethyldioxane
CID 174358085
(1R,4R)-1-ethoxy-5-oxaspiro[3.4]octan-3-one
CID 97184545
2,6-dimethyl-1-oxaspiro[4.5]decan-4-one
CID 24974113
14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 157269172
2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
9-methyl-10,12-dioxatricyclo[7.2.1.01,6]dodecan-11-one
CID 71413496

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).