3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione

C32H40O8 — CID 20650807

About 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 20650807) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
• PubChem CID: 20650807
• Molecular Formula: C32H40O8
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
• SMILES: CC1CCCCC12OC(=O)C(=C/C=C1/C=C(/C=C/C3=C(O)OC4(CCCCC4C)OC3=O)CC(C)(C)C1)C(=O)O2
• InChI: InChI=1S/C32H40O8/c1-20-9-5-7-15-31(20)37-26(33)24(27(34)38-31)13-11-22-17-23(19-30(3,4)18-22)12-14-25-28(35)39-32(40-29(25)36)16-8-6-10-21(32)2/h11-14,17,20-21,33H,5-10,15-16,18-19H2,1-4H3/b13-11+,23-12-,25-14-
• InChIKey: CHCSMRAKGPHRFR-FUUJTYBASA-N
• XLogP: 6.40
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?

The IUPAC name of 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 20650807) is 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione.

What is the SMILES notation for 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?

The canonical SMILES for 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione is CC1CCCCC12OC(=O)C(=C/C=C1/C=C(/C=C/C3=C(O)OC4(CCCCC4C)OC3=O)CC(C)(C)C1)C(=O)O2.

What is the InChIKey of 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?

The InChIKey is CHCSMRAKGPHRFR-FUUJTYBASA-N. The full InChI is InChI=1S/C32H40O8/c1-20-9-5-7-15-31(20)37-26(33)24(27(34)38-31)13-11-22-17-23(19-30(3,4)18-22)12-14-25-28(35)39-32(40-29(25)36)16-8-6-10-21(32)2/h11-14,17,20-21,33H,5-10,15-16,18-19H2,1-4H3/b13-11+,23-12-,25-14-.

What are the key properties of 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione?

3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 552.66 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 20650807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).