[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate

C28H43N3O4 — CID 126704495

IUPAC[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate
SMILESC=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)Cn2cc(CCCCC)nn2)C/C=C/CC1C
InChIInChI=1S/C28H43N3O4/c1-6-7-8-13-24-20-31(30-29-24)19-23(5)26-14-10-9-12-22(4)25(15-11-16-27(32)35-26)34-28(33)18-17-21(2)3/h9-10,17-18,20,22-23,25-26H,2,6-8,11-16,19H2,1,3-5H3/b10-9+,18-17+/t22?,23-,25-,26+/m0/s1
InChIKeyRDGFCGYQONQJEV-AROCFESHSA-N
MW485.67 g/mol
LogP5.76
Rot. Bonds10

About [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate

[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate (PubChem CID 126704495) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate
PubChem CID126704495
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Name[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate
SMILESC=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)Cn2cc(CCCCC)nn2)C/C=C/CC1C
InChIInChI=1S/C28H43N3O4/c1-6-7-8-13-24-20-31(30-29-24)19-23(5)26-14-10-9-12-22(4)25(15-11-16-27(32)35-26)34-28(33)18-17-21(2)3/h9-10,17-18,20,22-23,25-26H,2,6-8,11-16,19H2,1,3-5H3/b10-9+,18-17+/t22?,23-,25-,26+/m0/s1
InChIKeyRDGFCGYQONQJEV-AROCFESHSA-N
XLogP5.76
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

Analyze [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate?
The IUPAC name of [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate (CID 126704495) is [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate.
What is the SMILES notation for [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate?
The canonical SMILES for [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate is C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)Cn2cc(CCCCC)nn2)C/C=C/CC1C.
What is the InChIKey of [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate?
The InChIKey is RDGFCGYQONQJEV-AROCFESHSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-6-7-8-13-24-20-31(30-29-24)19-23(5)26-14-10-9-12-22(4)25(15-11-16-27(32)35-26)34-28(33)18-17-21(2)3/h9-10,17-18,20,22-23,25-26H,2,6-8,11-16,19H2,1,3-5H3/b10-9+,18-17+/t22?,23-,25-,26+/m0/s1.
What are the key properties of [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate?
[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate has a molecular weight of 485.67 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate is sourced from PubChem (CID 126704495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).