(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one

C16H24O3 — CID 25265926

IUPAC(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one
SMILESCCC1=C[C@H]2[C@H](CCC23OCC(C)(C)CO3)CC1=O
InChIInChI=1S/C16H24O3/c1-4-11-7-13-12(8-14(11)17)5-6-16(13)18-9-15(2,3)10-19-16/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyHWTMIMJUSDVIBM-OLZOCXBDSA-N
MW264.36 g/mol
LogP3.09
Rot. Bonds1

About (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one

(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one (PubChem CID 25265926) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one.

Molecular Properties

Compound Name(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one
PubChem CID25265926
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one
SMILESCCC1=C[C@H]2[C@H](CCC23OCC(C)(C)CO3)CC1=O
InChIInChI=1S/C16H24O3/c1-4-11-7-13-12(8-14(11)17)5-6-16(13)18-9-15(2,3)10-19-16/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyHWTMIMJUSDVIBM-OLZOCXBDSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one
CID 102579492
(8'S,13'S,14'S,16'E)-16'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 13490872
(4'Z)-4',5,5-trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one
CID 58048661
(12'S,16'S)-16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
CID 68256635
ethyl 7-[(3R,4R)-3-(3-oxooct-1-enyl)-6,10-dioxaspiro[4.5]decan-4-yl]heptanoate
CID 70596238
4',5,5-Trimethylspiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradec-4-ene]-6'-one
CID 76672797
16'-Methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
CID 77443248
5-Methyl-6-[1-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 88464450
5,5-Dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11401794
(3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 21674601
methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate
CID 25267900

Frequently Asked Questions

What is the IUPAC name of (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one?
The IUPAC name of (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one (CID 25265926) is (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one.
What is the SMILES notation for (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one?
The canonical SMILES for (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one is CCC1=C[C@H]2[C@H](CCC23OCC(C)(C)CO3)CC1=O.
What is the InChIKey of (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one?
The InChIKey is HWTMIMJUSDVIBM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-11-7-13-12(8-14(11)17)5-6-16(13)18-9-15(2,3)10-19-16/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one?
(3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one has a molecular weight of 264.36 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'aR)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-3,3a,4,7a-tetrahydro-2H-indene]-5'-one is sourced from PubChem (CID 25265926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).