(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione

C19H28O3 — CID 22832512

IUPAC(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
SMILESCC(C)=CCCC(C)[C@H]1C2C(=O)CC/C=C(/C)C[C@H]1OC2=O
InChIInChI=1S/C19H28O3/c1-12(2)7-5-9-14(4)17-16-11-13(3)8-6-10-15(20)18(17)19(21)22-16/h7-8,14,16-18H,5-6,9-11H2,1-4H3/b13-8-/t14?,16-,17-,18?/m1/s1
InChIKeyFPYZUFKATBLLIY-LRHJYQFSSA-N
MW304.43 g/mol
LogP4.23
Rot. Bonds4

About (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione

(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione (PubChem CID 22832512) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione.

Molecular Properties

Compound Name(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
PubChem CID22832512
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
SMILESCC(C)=CCCC(C)[C@H]1C2C(=O)CC/C=C(/C)C[C@H]1OC2=O
InChIInChI=1S/C19H28O3/c1-12(2)7-5-9-14(4)17-16-11-13(3)8-6-10-15(20)18(17)19(21)22-16/h7-8,14,16-18H,5-6,9-11H2,1-4H3/b13-8-/t14?,16-,17-,18?/m1/s1
InChIKeyFPYZUFKATBLLIY-LRHJYQFSSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.23
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

3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
CID 163013310
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767
(1S,2E,4S,7E)-1,7-dimethyl-4-(6-methylhept-5-en-2-yl)cyclodeca-2,7-dien-1-ol
CID 162933798
(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890853
1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
CID 71404158
(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 162962811
(6E,10S)-7-methyl-10-(5-methylhex-4-enyl)-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
CID 163041881
(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
CID 162999007
2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
CID 101184082

Frequently Asked Questions

What is the IUPAC name of (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
The IUPAC name of (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione (CID 22832512) is (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione.
What is the SMILES notation for (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
The canonical SMILES for (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione is CC(C)=CCCC(C)[C@H]1C2C(=O)CC/C=C(/C)C[C@H]1OC2=O.
What is the InChIKey of (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
The InChIKey is FPYZUFKATBLLIY-LRHJYQFSSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)7-5-9-14(4)17-16-11-13(3)8-6-10-15(20)18(17)19(21)22-16/h7-8,14,16-18H,5-6,9-11H2,1-4H3/b13-8-/t14?,16-,17-,18?/m1/s1.
What are the key properties of (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione has a molecular weight of 304.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione is sourced from PubChem (CID 22832512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).