(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one

C14H20O3 — CID 177447334

IUPAC(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one
SMILESCC1(C)COC2(CC3=CC(=O)C[C@]3(C)C2)OC1
InChIInChI=1S/C14H20O3/c1-12(2)8-16-14(17-9-12)5-10-4-11(15)6-13(10,3)7-14/h4H,5-9H2,1-3H3/t13-/m1/s1
InChIKeyHSNCFIMKWLCFRE-CYBMUJFWSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one

(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one (PubChem CID 177447334) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one.

Molecular Properties

Compound Name(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one
PubChem CID177447334
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one
SMILESCC1(C)COC2(CC3=CC(=O)C[C@]3(C)C2)OC1
InChIInChI=1S/C14H20O3/c1-12(2)8-16-14(17-9-12)5-10-4-11(15)6-13(10,3)7-14/h4H,5-9H2,1-3H3/t13-/m1/s1
InChIKeyHSNCFIMKWLCFRE-CYBMUJFWSA-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

Analyze (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one with MolForge

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Related Compounds

(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
CID 11042737
2-Ethyl-4-methyl-4-(2-propyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
CID 70998728
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
(4'aS)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 118907822
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
2,2,3'-Trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11459011

Frequently Asked Questions

What is the IUPAC name of (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one?
The IUPAC name of (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one (CID 177447334) is (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one.
What is the SMILES notation for (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one?
The canonical SMILES for (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one is CC1(C)COC2(CC3=CC(=O)C[C@]3(C)C2)OC1.
What is the InChIKey of (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one?
The InChIKey is HSNCFIMKWLCFRE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(2)8-16-14(17-9-12)5-10-4-11(15)6-13(10,3)7-14/h4H,5-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one?
(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-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 (6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one is sourced from PubChem (CID 177447334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).