[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate

C23H23NO5 — CID 123837632

IUPAC[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc(C#N)cc1)=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H23NO5/c1-14-18-10-7-16(13-27-22(26)17-8-5-15(12-24)6-9-17)4-3-11-23(2)20(29-23)19(18)28-21(14)25/h4-6,8-9,18-20H,1,3,7,10-11,13H2,2H3/t18-,19-,20-,23+/m0/s1
InChIKeySSHPQCSKLJWWJH-IHFIDZABSA-N
MW393.44 g/mol
LogP3.47
Rot. Bonds3

About [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate

[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate (PubChem CID 123837632) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate.

Molecular Properties

Compound Name[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
PubChem CID123837632
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc(C#N)cc1)=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H23NO5/c1-14-18-10-7-16(13-27-22(26)17-8-5-15(12-24)6-9-17)4-3-11-23(2)20(29-23)19(18)28-21(14)25/h4-6,8-9,18-20H,1,3,7,10-11,13H2,2H3/t18-,19-,20-,23+/m0/s1
InChIKeySSHPQCSKLJWWJH-IHFIDZABSA-N
XLogP3.47
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate?
The IUPAC name of [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate (CID 123837632) is [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate.
What is the SMILES notation for [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate?
The canonical SMILES for [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate is C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc(C#N)cc1)=CCC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate?
The InChIKey is SSHPQCSKLJWWJH-IHFIDZABSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14-18-10-7-16(13-27-22(26)17-8-5-15(12-24)6-9-17)4-3-11-23(2)20(29-23)19(18)28-21(14)25/h4-6,8-9,18-20H,1,3,7,10-11,13H2,2H3/t18-,19-,20-,23+/m0/s1.
What are the key properties of [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate?
[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate has a molecular weight of 393.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate is sourced from PubChem (CID 123837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).