(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C18H28O3 — CID 45276808

IUPAC(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC(C)=CC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C18H28O3/c1-12(2)5-6-14-15-9-18(8-13(15)7-16(14)19)20-10-17(3,4)11-21-18/h5,13-15H,6-11H2,1-4H3/t13-,14-,15+/m1/s1
InChIKeyXOYXBCDGAWHNPY-KFWWJZLASA-N
MW292.42 g/mol
LogP3.73
Rot. Bonds2

About (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 45276808) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID45276808
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC(C)=CC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C18H28O3/c1-12(2)5-6-14-15-9-18(8-13(15)7-16(14)19)20-10-17(3,4)11-21-18/h5,13-15H,6-11H2,1-4H3/t13-,14-,15+/m1/s1
InChIKeyXOYXBCDGAWHNPY-KFWWJZLASA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one with MolForge

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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
(1'S,3'aS,6'aR)-5,5-dimethyl-1'-(3-trimethylgermylbut-3-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 135049099
(1R,3aS,3bR,6aS,7aS)-1-[3-(1,3-dioxan-2-yl)propyl]-4,4,6a-trimethyl-1,2,3,3a,3b,7a-hexahydrocyclopenta[a]pentalen-7-one
CID 162402218
(1'S,5'S,8'S)-5,5-dimethyl-2'-methylidenespiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-6'-one
CID 21587951
(1'S,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undec-3-ene]-2'-one
CID 21587959
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11149069
(1S,2R,5S,6R,7R)-5-(methoxymethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11253036
(5R,6S)-6,10-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)spiro[4.5]dec-9-en-4-one
CID 11254090
5,5-Dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11401794
(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 11662689
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
CID 11747823

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 45276808) is (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is CC(C)=CC[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is XOYXBCDGAWHNPY-KFWWJZLASA-N. The full InChI is InChI=1S/C18H28O3/c1-12(2)5-6-14-15-9-18(8-13(15)7-16(14)19)20-10-17(3,4)11-21-18/h5,13-15H,6-11H2,1-4H3/t13-,14-,15+/m1/s1.
What are the key properties of (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-5',5'-dimethyl-1-(3-methylbut-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 45276808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).