(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one

C14H22O3 — CID 10490127

IUPAC(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
SMILESCC1(C)COC2(CC[C@H]3C[C@@H]2CCC3=O)OC1
InChIInChI=1S/C14H22O3/c1-13(2)8-16-14(17-9-13)6-5-10-7-11(14)3-4-12(10)15/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyZICJXPNVADPCAM-QWRGUYRKSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

About (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one

(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one (PubChem CID 10490127) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one.

Molecular Properties

Compound Name(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
PubChem CID10490127
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
SMILESCC1(C)COC2(CC[C@H]3C[C@@H]2CCC3=O)OC1
InChIInChI=1S/C14H22O3/c1-13(2)8-16-14(17-9-13)6-5-10-7-11(14)3-4-12(10)15/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyZICJXPNVADPCAM-QWRGUYRKSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one with MolForge

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Related Compounds

(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(1'R,4'R,7'R,10'S)-5,5-dimethylspiro[1,3-dioxane-2,5'-tricyclo[5.2.1.04,10]decane]-2'-one
CID 10586778
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651
(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione
CID 11054878
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate
CID 15505815
(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
CID 53355432
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
(1R,4S,6S)-4,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 90336150
3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one
CID 142148831
(1S,7R)-bicyclo[5.2.1]decane-2,6-dione
CID 10964881
bicyclo[5.2.1]decane-2,6-dione
CID 13115377

Frequently Asked Questions

What is the IUPAC name of (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
The IUPAC name of (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one (CID 10490127) is (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one.
What is the SMILES notation for (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
The canonical SMILES for (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one is CC1(C)COC2(CC[C@H]3C[C@@H]2CCC3=O)OC1.
What is the InChIKey of (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
The InChIKey is ZICJXPNVADPCAM-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)8-16-14(17-9-13)6-5-10-7-11(14)3-4-12(10)15/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one is sourced from PubChem (CID 10490127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).