[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate

C20H28O4 — CID 162976284

IUPAC[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H]2[C@@H]1[C@@]1(C)CCC[C@]2(C)C(=O)O1
InChIInChI=1S/C20H28O4/c1-6-13(3)17(21)23-15-11-12(2)10-14-16(15)20(5)9-7-8-19(14,4)18(22)24-20/h6,10,14-16H,7-9,11H2,1-5H3/b13-6-/t14-,15+,16+,19+,20-/m1/s1
InChIKeyKREPOBCVKLZNPY-RHJPJSDASA-N
MW332.44 g/mol
LogP3.95
Rot. Bonds2

About [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162976284) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID162976284
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H]2[C@@H]1[C@@]1(C)CCC[C@]2(C)C(=O)O1
InChIInChI=1S/C20H28O4/c1-6-13(3)17(21)23-15-11-12(2)10-14-16(15)20(5)9-7-8-19(14,4)18(22)24-20/h6,10,14-16H,7-9,11H2,1-5H3/b13-6-/t14-,15+,16+,19+,20-/m1/s1
InChIKeyKREPOBCVKLZNPY-RHJPJSDASA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate (CID 162976284) is [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H]2[C@@H]1[C@@]1(C)CCC[C@]2(C)C(=O)O1.
What is the InChIKey of [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is KREPOBCVKLZNPY-RHJPJSDASA-N. The full InChI is InChI=1S/C20H28O4/c1-6-13(3)17(21)23-15-11-12(2)10-14-16(15)20(5)9-7-8-19(14,4)18(22)24-20/h6,10,14-16H,7-9,11H2,1-5H3/b13-6-/t14-,15+,16+,19+,20-/m1/s1.
What are the key properties of [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162976284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).