2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one

C14H20O3 — CID 11459011

IUPAC2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1=C2CC3(COC(C)(C)OC3)CC2CC1=O
InChIInChI=1S/C14H20O3/c1-9-11-6-14(5-10(11)4-12(9)15)7-16-13(2,3)17-8-14/h10H,4-8H2,1-3H3
InChIKeyJZGGFDAAHLUWBO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one

2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (PubChem CID 11459011) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.

Molecular Properties

Compound Name2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
PubChem CID11459011
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCC1=C2CC3(COC(C)(C)OC3)CC2CC1=O
InChIInChI=1S/C14H20O3/c1-9-11-6-14(5-10(11)4-12(9)15)7-16-13(2,3)17-8-14/h10H,4-8H2,1-3H3
InChIKeyJZGGFDAAHLUWBO-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093
3'-Butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 135020344
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
5,5-Dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11401794
CID 12128842
CID 12128842
(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
CID 16734956
(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
CID 101021721
5,5-Bis(methoxymethyl)-1,4,6,6a-tetrahydropentalen-2-one
CID 101210904

Frequently Asked Questions

What is the IUPAC name of 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The IUPAC name of 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (CID 11459011) is 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.
What is the SMILES notation for 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The canonical SMILES for 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is CC1=C2CC3(COC(C)(C)OC3)CC2CC1=O.
What is the InChIKey of 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The InChIKey is JZGGFDAAHLUWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-11-6-14(5-10(11)4-12(9)15)7-16-13(2,3)17-8-14/h10H,4-8H2,1-3H3.
What are the key properties of 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3'-trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is sourced from PubChem (CID 11459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).