(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one

C18H28O2 — CID 46854824

IUPAC(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
SMILESCC1=CC[C@@]2(CC1)C(=O)C=C(OCC(C)C)CC2(C)C
InChIInChI=1S/C18H28O2/c1-13(2)12-20-15-10-16(19)18(17(4,5)11-15)8-6-14(3)7-9-18/h6,10,13H,7-9,11-12H2,1-5H3/t18-/m1/s1
InChIKeySZAIEOYIUFPYOR-GOSISDBHSA-N
MW276.42 g/mol
LogP4.66
Rot. Bonds3

About (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one

(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one (PubChem CID 46854824) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one.

Molecular Properties

Compound Name(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
PubChem CID46854824
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
SMILESCC1=CC[C@@]2(CC1)C(=O)C=C(OCC(C)C)CC2(C)C
InChIInChI=1S/C18H28O2/c1-13(2)12-20-15-10-16(19)18(17(4,5)11-15)8-6-14(3)7-9-18/h6,10,13H,7-9,11-12H2,1-5H3/t18-/m1/s1
InChIKeySZAIEOYIUFPYOR-GOSISDBHSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.66
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

(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
3-ethyl-7,7-dimethyl-2-propyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 759610
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
2,7,7-Trimethyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788398
Sollasin E
CID 9970696
Phomophyllin A
CID 139589997
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
4,7,7,8b-Tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
CID 162815681
(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 163081537
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765

Frequently Asked Questions

What is the IUPAC name of (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
The IUPAC name of (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one (CID 46854824) is (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one.
What is the SMILES notation for (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
The canonical SMILES for (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one is CC1=CC[C@@]2(CC1)C(=O)C=C(OCC(C)C)CC2(C)C.
What is the InChIKey of (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
The InChIKey is SZAIEOYIUFPYOR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(2)12-20-15-10-16(19)18(17(4,5)11-15)8-6-14(3)7-9-18/h6,10,13H,7-9,11-12H2,1-5H3/t18-/m1/s1.
What are the key properties of (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
(6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one is sourced from PubChem (CID 46854824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).