2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one

C13H18O2 — CID 156702063

IUPAC2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
SMILESCC1=CC2(C=CC(C)O2)C(C)(C)CC1=O
InChIInChI=1S/C13H18O2/c1-9-7-13(6-5-10(2)15-13)12(3,4)8-11(9)14/h5-7,10H,8H2,1-4H3
InChIKeyWMSFZEAITLENNW-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds

About 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one

2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one (PubChem CID 156702063) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
PubChem CID156702063
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
SMILESCC1=CC2(C=CC(C)O2)C(C)(C)CC1=O
InChIInChI=1S/C13H18O2/c1-9-7-13(6-5-10(2)15-13)12(3,4)8-11(9)14/h5-7,10H,8H2,1-4H3
InChIKeyWMSFZEAITLENNW-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Theaspirone A
CID 5321925
3,4-Dehydrotheaspirone
CID 10262398
(-)-Theaspirone
CID 12443396
3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
CID 134854665
1-Oxaspiro[4.5]deca-6,9-dien-8-one, 7,9-bis(1,1-dimethylethyl)-
CID 605776
Sonnerstigmane B
CID 101884029
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646
2-Cyclohexen-1-one, 4-acetoxy-2,6,6-trimethyl-
CID 566620
(2R,5R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 11041979
(3aR,12aS)-3a-Methyl-3a,4,5,6,7,8-hexahydro-2H-benzo[1,8]cycloocta[1,2-b]furan-10(3H)-one
CID 66557276
(2,6,6-Trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate
CID 134867277
(2R,5S)-2,6,6-trimethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 164676329

Frequently Asked Questions

What is the IUPAC name of 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one (CID 156702063) is 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one is CC1=CC2(C=CC(C)O2)C(C)(C)CC1=O.
What is the InChIKey of 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is WMSFZEAITLENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-7-13(6-5-10(2)15-13)12(3,4)8-11(9)14/h5-7,10H,8H2,1-4H3.
What are the key properties of 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one?
2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,9-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 156702063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).