[(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate

C27H42O4 — CID 158876041

About [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate

[(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate (PubChem CID 158876041) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate
• PubChem CID: 158876041
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate
• SMILES: CC/C1=C/C[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@@H](C)[C@H](OC)CC1=O
• InChI: InChI=1S/C27H42O4/c1-9-22-12-15-27(7,14-10-11-19(2)3)16-13-24(31-26(29)17-20(4)5)21(6)25(30-8)18-23(22)28/h11-13,16-17,21,24-25H,9-10,14-15,18H2,1-8H3/b16-13?,22-12-/t21-,24-,25-,27+/m1/s1
• InChIKey: JCLGIJBFZLTOJP-IVCAJMRWSA-N
• XLogP: 6.52
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate?

The IUPAC name of [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate (CID 158876041) is [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate?

The canonical SMILES for [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate is CC/C1=C/C[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@@H](C)[C@H](OC)CC1=O.

What is the InChIKey of [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate?

The InChIKey is JCLGIJBFZLTOJP-IVCAJMRWSA-N. The full InChI is InChI=1S/C27H42O4/c1-9-22-12-15-27(7,14-10-11-19(2)3)16-13-24(31-26(29)17-20(4)5)21(6)25(30-8)18-23(22)28/h11-13,16-17,21,24-25H,9-10,14-15,18H2,1-8H3/b16-13?,22-12-/t21-,24-,25-,27+/m1/s1.

What are the key properties of [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate?

[(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate has a molecular weight of 430.63 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 158876041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).