7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one

C13H20O3 — CID 559651

IUPAC7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
SMILESCC1CCC(=O)C2CCC3(OCCO3)C2C1
InChIInChI=1S/C13H20O3/c1-9-2-3-12(14)10-4-5-13(11(10)8-9)15-6-7-16-13/h9-11H,2-8H2,1H3
InChIKeyWLBLRBLJLHJAAH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds

About 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one

7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one (PubChem CID 559651) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one.

Molecular Properties

Compound Name7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
PubChem CID559651
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
SMILESCC1CCC(=O)C2CCC3(OCCO3)C2C1
InChIInChI=1S/C13H20O3/c1-9-2-3-12(14)10-4-5-13(11(10)8-9)15-6-7-16-13/h9-11H,2-8H2,1H3
InChIKeyWLBLRBLJLHJAAH-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one with MolForge

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Related Compounds

(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
4-methyl-2-piperidin-2-ylcyclohexan-1-one
CID 79539174
(3'aR,9'bS)-spiro[1,3-dioxolane-2,3'-2,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene]-5'-one
CID 14909433
(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
CID 53355432
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
CID 71402225
4,6-dimethylcyclooctan-1-one
CID 130038288
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
8-methyl-1,4-dioxaspiro[4.4]nonan-9-one
CID 11062628
4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one
CID 62385899
2-(2-hydroxycycloheptyl)-4-methylcyclohexan-1-one
CID 79417938

Frequently Asked Questions

What is the IUPAC name of 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
The IUPAC name of 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one (CID 559651) is 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one.
What is the SMILES notation for 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
The canonical SMILES for 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one is CC1CCC(=O)C2CCC3(OCCO3)C2C1.
What is the InChIKey of 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
The InChIKey is WLBLRBLJLHJAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-2-3-12(14)10-4-5-13(11(10)8-9)15-6-7-16-13/h9-11H,2-8H2,1H3.
What are the key properties of 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one is sourced from PubChem (CID 559651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).