4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one

C23H28O4 — CID 143500448

About 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one

4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one (PubChem CID 143500448) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one.

Molecular Properties

• Compound Name: 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one
• PubChem CID: 143500448
• Molecular Formula: C23H28O4
• Molecular Weight: 368.47 g/mol
• Exact Mass: 368.20
• IUPAC Name: 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one
• SMILES: C=C(C1=CC=C=CC=C1)C1COC2(CCC(=C(CC)C(=O)CC)CC2)OO1
• InChI: InChI=1S/C23H28O4/c1-4-20(21(24)5-2)19-12-14-23(15-13-19)25-16-22(26-27-23)17(3)18-10-8-6-7-9-11-18/h6,8-11,22H,3-5,12-16H2,1-2H3/b20-19-
• InChIKey: DZMPOXSCSLBUKN-VXPUYCOJSA-N
• XLogP: 5.05
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one?

The IUPAC name of 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one (CID 143500448) is 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one.

What is the SMILES notation for 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one?

The canonical SMILES for 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one is C=C(C1=CC=C=CC=C1)C1COC2(CCC(=C(CC)C(=O)CC)CC2)OO1.

What is the InChIKey of 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one?

The InChIKey is DZMPOXSCSLBUKN-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-20(21(24)5-2)19-12-14-23(15-13-19)25-16-22(26-27-23)17(3)18-10-8-6-7-9-11-18/h6,8-11,22H,3-5,12-16H2,1-2H3/b20-19-.

What are the key properties of 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one?

4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one has a molecular weight of 368.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one is sourced from PubChem (CID 143500448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).