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

C12H16O3 — CID 101021721

IUPAC(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
SMILESC[C@@]12CC(=O)C=C1CCC21OCCCO1
InChIInChI=1S/C12H16O3/c1-11-8-10(13)7-9(11)3-4-12(11)14-5-2-6-15-12/h7H,2-6,8H2,1H3/t11-/m1/s1
InChIKeyCRLBNSGEMVKZAE-LLVKDONJSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

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

(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one (PubChem CID 101021721) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one.

Molecular Properties

Compound Name(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
PubChem CID101021721
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
SMILESC[C@@]12CC(=O)C=C1CCC21OCCCO1
InChIInChI=1S/C12H16O3/c1-11-8-10(13)7-9(11)3-4-12(11)14-5-2-6-15-12/h7H,2-6,8H2,1H3/t11-/m1/s1
InChIKeyCRLBNSGEMVKZAE-LLVKDONJSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-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
(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11229356
3'-Butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 135020344
6'a-methylspiro[1,3-dioxolane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
CID 13285056
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
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)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one?
The IUPAC name of (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one (CID 101021721) is (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one.
What is the SMILES notation for (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one?
The canonical SMILES for (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one is C[C@@]12CC(=O)C=C1CCC21OCCCO1.
What is the InChIKey of (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one?
The InChIKey is CRLBNSGEMVKZAE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-8-10(13)7-9(11)3-4-12(11)14-5-2-6-15-12/h7H,2-6,8H2,1H3/t11-/m1/s1.
What are the key properties of (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one?
(6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one has a molecular weight of 208.26 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR)-6'a-methylspiro[1,3-dioxane-2,6'-4,5-dihydro-1H-pentalene]-2'-one is sourced from PubChem (CID 101021721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).