(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one

C15H20O3 — CID 134977169

IUPAC(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one
SMILESCC1(C)OCC2(C(=O)O1)C1C=CC13CCCC[C@H]32
InChIInChI=1S/C15H20O3/c1-13(2)17-9-15(12(16)18-13)10-5-3-4-7-14(10)8-6-11(14)15/h6,8,10-11H,3-5,7,9H2,1-2H3/t10-,11?,14?,15?/m1/s1
InChIKeyGYFPJUYKMHKBKQ-AHNOMFPFSA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds

About (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one

(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one (PubChem CID 134977169) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one.

Molecular Properties

Compound Name(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one
PubChem CID134977169
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one
SMILESCC1(C)OCC2(C(=O)O1)C1C=CC13CCCC[C@H]32
InChIInChI=1S/C15H20O3/c1-13(2)17-9-15(12(16)18-13)10-5-3-4-7-14(10)8-6-11(14)15/h6,8,10-11H,3-5,7,9H2,1-2H3/t10-,11?,14?,15?/m1/s1
InChIKeyGYFPJUYKMHKBKQ-AHNOMFPFSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione
CID 102283904
(1R,4S,5S,8R,9R,12S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-6-methylhepta-3,5-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
CID 123268857
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one
CID 15385431
(2R)-2,10,10-trimethyltricyclo[7.1.1.02,7]undecan-8-one
CID 167311426
(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one
CID 23250591
3,3,7,7-tetramethyl-4a,7a,8,9,10,11-hexahydro-[1,2,4]trioxino[6,5-j]isochromen-6-one
CID 57258019
6-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 72795950
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 45101837
2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one
CID 577061
9-methyl-10,12-dioxatricyclo[7.2.1.01,6]dodecan-11-one
CID 71413496
(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione
CID 134919519

Frequently Asked Questions

What is the IUPAC name of (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one?
The IUPAC name of (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one (CID 134977169) is (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one.
What is the SMILES notation for (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one?
The canonical SMILES for (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one is CC1(C)OCC2(C(=O)O1)C1C=CC13CCCC[C@H]32.
What is the InChIKey of (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one?
The InChIKey is GYFPJUYKMHKBKQ-AHNOMFPFSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(2)17-9-15(12(16)18-13)10-5-3-4-7-14(10)8-6-11(14)15/h6,8,10-11H,3-5,7,9H2,1-2H3/t10-,11?,14?,15?/m1/s1.
What are the key properties of (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one?
(6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one has a molecular weight of 248.32 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6'R)-2,2-dimethylspiro[1,3-dioxane-5,5'-tricyclo[4.4.0.01,4]dec-2-ene]-4-one is sourced from PubChem (CID 134977169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).