(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione

C19H26O3 — CID 162884205

IUPAC(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
SMILESCCC1=C(C)C(=O)[C@]2(CCC=C(C)[C@@H]2CC=C(C)C)C(=O)O1
InChIInChI=1S/C19H26O3/c1-6-16-14(5)17(20)19(18(21)22-16)11-7-8-13(4)15(19)10-9-12(2)3/h8-9,15H,6-7,10-11H2,1-5H3/t15-,19+/m0/s1
InChIKeyZAPRMARLSZLHMW-HNAYVOBHSA-N
MW302.41 g/mol
LogP4.50
Rot. Bonds3

About (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione

(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione (PubChem CID 162884205) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione.

Molecular Properties

Compound Name(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
PubChem CID162884205
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
SMILESCCC1=C(C)C(=O)[C@]2(CCC=C(C)[C@@H]2CC=C(C)C)C(=O)O1
InChIInChI=1S/C19H26O3/c1-6-16-14(5)17(20)19(18(21)22-16)11-7-8-13(4)15(19)10-9-12(2)3/h8-9,15H,6-7,10-11H2,1-5H3/t15-,19+/m0/s1
InChIKeyZAPRMARLSZLHMW-HNAYVOBHSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
6-Ethyl-3-propionyl-2H-pyran-2,4(3H)-dione
CID 545133
6-Methyl-3-propionyl-2H-pyran-2,4(3H)-dione
CID 592637
methyl (1R,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 12116810
ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 135017238
3-Isobutyryl-6-isopropyl-2,3-dihydropyran-2,4-dione
CID 602188
3-Butyryl-6-propyl-2,3-dihydropyran-2,4-dione
CID 602189
methyl (1R,6S)-3-methyl-1-[(E)-4-methyl-5-oxopent-3-enyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 10590620
methyl (1R,6S)-3-methyl-1-[(3E)-4-methylhexa-3,5-dienyl]-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 10780708
methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 14465387
4-Methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)-2H-pyran-2-one
CID 15736488
6-Cyclohexyl-3,3-dimethylpyran-2,4-dione
CID 85605482

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione?
The IUPAC name of (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione (CID 162884205) is (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione.
What is the SMILES notation for (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione?
The canonical SMILES for (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione is CCC1=C(C)C(=O)[C@]2(CCC=C(C)[C@@H]2CC=C(C)C)C(=O)O1.
What is the InChIKey of (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione?
The InChIKey is ZAPRMARLSZLHMW-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26O3/c1-6-16-14(5)17(20)19(18(21)22-16)11-7-8-13(4)15(19)10-9-12(2)3/h8-9,15H,6-7,10-11H2,1-5H3/t15-,19+/m0/s1.
What are the key properties of (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione?
(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione has a molecular weight of 302.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione is sourced from PubChem (CID 162884205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).