tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate

C23H28O4 — CID 24939567

About tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate

tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate (PubChem CID 24939567) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
• PubChem CID: 24939567
• Molecular Formula: C23H28O4
• Molecular Weight: 368.47 g/mol
• Exact Mass: 368.20
• IUPAC Name: tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
• SMILES: C=C(C)[C@H]1CCC#CC(=O)C/C(C)=C/c2cc(C(=O)OC(C)(C)C)c(o2)C1
• InChI: InChI=1S/C23H28O4/c1-15(2)17-9-7-8-10-18(24)11-16(3)12-19-14-20(21(13-17)26-19)22(25)27-23(4,5)6/h12,14,17H,1,7,9,11,13H2,2-6H3/b16-12+/t17-/m0/s1
• InChIKey: JOWHFCXVMLXLHM-MOKGIYGOSA-N
• XLogP: 5.13
• TPSA: 56.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.47
LogP ≤ 5	5.13
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?

The IUPAC name of tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate (CID 24939567) is tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate.

What is the SMILES notation for tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?

The canonical SMILES for tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate is C=C(C)[C@H]1CCC#CC(=O)C/C(C)=C/c2cc(C(=O)OC(C)(C)C)c(o2)C1.

What is the InChIKey of tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?

The InChIKey is JOWHFCXVMLXLHM-MOKGIYGOSA-N. The full InChI is InChI=1S/C23H28O4/c1-15(2)17-9-7-8-10-18(24)11-16(3)12-19-14-20(21(13-17)26-19)22(25)27-23(4,5)6/h12,14,17H,1,7,9,11,13H2,2-6H3/b16-12+/t17-/m0/s1.

What are the key properties of tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate?

tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate is sourced from PubChem (CID 24939567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).