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

C22H36O3 — CID 101238769

IUPAC3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCCCCCC1(CCCCC)OCC2(CO1)CC1=C(C)C(=O)CC1C2
InChIInChI=1S/C22H36O3/c1-4-6-8-10-22(11-9-7-5-2)24-15-21(16-25-22)13-18-12-20(23)17(3)19(18)14-21/h18H,4-16H2,1-3H3
InChIKeyZYRZVLUAHNACON-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.58
Rot. Bonds8

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

3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (PubChem CID 101238769) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.

Molecular Properties

Compound Name3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
PubChem CID101238769
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
SMILESCCCCCC1(CCCCC)OCC2(CO1)CC1=C(C)C(=O)CC1C2
InChIInChI=1S/C22H36O3/c1-4-6-8-10-22(11-9-7-5-2)24-15-21(16-25-22)13-18-12-20(23)17(3)19(18)14-21/h18H,4-16H2,1-3H3
InChIKeyZYRZVLUAHNACON-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,3'-Trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11459011
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
CID 101022156
CID 101022156
1-[1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]ethanone
CID 101392159
1-[1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one
CID 101392160
2-Methyl-1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]propan-1-one
CID 101392161
Cyclohexyl-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]methanone
CID 101392162
1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)butan-1-one
CID 101992061

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The IUPAC name of 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one (CID 101238769) is 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one.
What is the SMILES notation for 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The canonical SMILES for 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is CCCCCC1(CCCCC)OCC2(CO1)CC1=C(C)C(=O)CC1C2.
What is the InChIKey of 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
The InChIKey is ZYRZVLUAHNACON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-6-8-10-22(11-9-7-5-2)24-15-21(16-25-22)13-18-12-20(23)17(3)19(18)14-21/h18H,4-16H2,1-3H3.
What are the key properties of 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one?
3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one has a molecular weight of 348.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one is sourced from PubChem (CID 101238769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).