[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate

C26H27NO5 — CID 164621871

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nc(C)ccc3c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H27NO5/c1-15-6-8-18-13-19(9-11-21(18)27-15)25(29)30-14-17-5-4-12-26(3)23(32-26)22-20(10-7-17)16(2)24(28)31-22/h5-6,8-9,11,13,20,22-23H,2,4,7,10,12,14H2,1,3H3/b17-5+/t20-,22-,23-,26+/m0/s1
InChIKeyTUENNYUAKBKKJR-LEDPIMJASA-N
MW433.50 g/mol
LogP4.46
Rot. Bonds3

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate (PubChem CID 164621871) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate
PubChem CID164621871
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nc(C)ccc3c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C26H27NO5/c1-15-6-8-18-13-19(9-11-21(18)27-15)25(29)30-14-17-5-4-12-26(3)23(32-26)22-20(10-7-17)16(2)24(28)31-22/h5-6,8-9,11,13,20,22-23H,2,4,7,10,12,14H2,1,3H3/b17-5+/t20-,22-,23-,26+/m0/s1
InChIKeyTUENNYUAKBKKJR-LEDPIMJASA-N
XLogP4.46
TPSA78.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.46
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,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate (CID 164621871) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nc(C)ccc3c1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate?
The InChIKey is TUENNYUAKBKKJR-LEDPIMJASA-N. The full InChI is InChI=1S/C26H27NO5/c1-15-6-8-18-13-19(9-11-21(18)27-15)25(29)30-14-17-5-4-12-26(3)23(32-26)22-20(10-7-17)16(2)24(28)31-22/h5-6,8-9,11,13,20,22-23H,2,4,7,10,12,14H2,1,3H3/b17-5+/t20-,22-,23-,26+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 2-methylquinoline-6-carboxylate is sourced from PubChem (CID 164621871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).