[(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 12-aminododecanoate

C27H43NO5 — CID 87724883

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 12-aminododecanoate

[(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 12-aminododecanoate (PubChem CID 87724883) has the molecular formula C27H43NO5 and a molecular weight of 461.64 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 12-aminododecanoate.

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 12-aminododecanoate
• PubChem CID: 87724883
• Molecular Formula: C27H43NO5
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.31
• 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 12-aminododecanoate
• SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCCCCCCCCCCN)=C\CC[C@@]1(C)O[C@@H]21
• InChI: InChI=1S/C27H43NO5/c1-20-22-16-15-21(13-12-17-27(2)25(33-27)24(22)32-26(20)30)19-31-23(29)14-10-8-6-4-3-5-7-9-11-18-28/h13,22,24-25H,1,3-12,14-19,28H2,2H3/b21-13+/t22-,24-,25-,27+/m0/s1
• InChIKey: LVMZLBDFGSOVEJ-PPKRSMJXSA-N
• XLogP: 5.14
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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 12-aminododecanoate?

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 12-aminododecanoate (CID 87724883) 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 12-aminododecanoate.

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 12-aminododecanoate?

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 12-aminododecanoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCCCCCCCCCCN)=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 12-aminododecanoate?

The InChIKey is LVMZLBDFGSOVEJ-PPKRSMJXSA-N. The full InChI is InChI=1S/C27H43NO5/c1-20-22-16-15-21(13-12-17-27(2)25(33-27)24(22)32-26(20)30)19-31-23(29)14-10-8-6-4-3-5-7-9-11-18-28/h13,22,24-25H,1,3-12,14-19,28H2,2H3/b21-13+/t22-,24-,25-,27+/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 12-aminododecanoate?

[(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 12-aminododecanoate has a molecular weight of 461.64 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 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 12-aminododecanoate is sourced from PubChem (CID 87724883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).