2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

C26H44O6 — CID 68641707

IUPAC2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2
InChIInChI=1S/2C13H22O3/c2*1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h2*8-11H,5-7H2,1-4H3
InChIKeyKFFKQFLVJUYEHR-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.47
Rot. Bonds2

About 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one (PubChem CID 68641707) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
PubChem CID68641707
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2
InChIInChI=1S/2C13H22O3/c2*1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h2*8-11H,5-7H2,1-4H3
InChIKeyKFFKQFLVJUYEHR-UHFFFAOYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
CID 15728160
4-hydroxy-5',7-dimethyl-2'-propan-2-ylspiro[8,10-dioxatricyclo[5.4.0.02,6]undecane-9,1'-cyclohexane]-11-one
CID 593343
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863
(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10564569
2,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-4-one
CID 574556
(6R,8R,11S)-3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 14641476
(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10767394
(6S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-one
CID 45097864
5-(2-methoxyethoxymethoxy)-5',7-dimethyl-2'-propan-2-ylspiro[8,10-dioxatricyclo[5.4.0.02,6]undecane-9,1'-cyclohexane]-11-one
CID 560606
(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 100964564
(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
CID 10523628
(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10984044

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
The IUPAC name of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one (CID 68641707) is 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one.
What is the SMILES notation for 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
The canonical SMILES for 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one is CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.CC1CCC(C(C)C)C2(C1)OC(=O)C(C)O2.
What is the InChIKey of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
The InChIKey is KFFKQFLVJUYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22O3/c2*1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h2*8-11H,5-7H2,1-4H3.
What are the key properties of 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one?
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one has a molecular weight of 452.63 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one is sourced from PubChem (CID 68641707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).