(1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione

C19H28O3 — CID 162913477

IUPAC(1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
SMILESCC(C)=CCC[C@H](C)[C@H]1[C@@H]2C(=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-/m0/s1
InChIKeyFPYZUFKATBLLIY-BDOBPBNTSA-N
MW304.43 g/mol
LogP4.23
Rot. Bonds4

About (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione

(1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione (PubChem CID 162913477) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione.

Molecular Properties

Compound Name(1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
PubChem CID162913477
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
SMILESCC(C)=CCC[C@H](C)[C@H]1[C@@H]2C(=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-/m0/s1
InChIKeyFPYZUFKATBLLIY-BDOBPBNTSA-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'}

Analyze (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
The IUPAC name of (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione (CID 162913477) is (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione.
What is the SMILES notation for (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
The canonical SMILES for (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione is CC(C)=CCC[C@H](C)[C@H]1[C@@H]2C(=O)CC/C=C(/C)C[C@H]1OC2=O.
What is the InChIKey of (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
The InChIKey is FPYZUFKATBLLIY-BDOBPBNTSA-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-/m0/s1.
What are the key properties of (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione?
(1R,5E,8R,11S)-6-methyl-11-[(2S)-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 (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione is sourced from PubChem (CID 162913477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).