4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione

C26H35NO6 — CID 75046761

IUPAC4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione
SMILESCC1=CC(C)C(O)CC=CCCC=CC(=O)OC1C(C)C(=O)C=CCC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H35NO6/c1-17-14-18(2)26(33-25(32)13-8-6-4-5-7-11-21(17)28)19(3)22(29)12-9-10-20-15-23(30)27-24(31)16-20/h5,7-9,12-14,17,19-21,26,28H,4,6,10-11,15-16H2,1-3H3,(H,27,30,31)
InChIKeyWHBZZYNJIVYKBG-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.34
Rot. Bonds5

About 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione

4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione (PubChem CID 75046761) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione
PubChem CID75046761
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione
SMILESCC1=CC(C)C(O)CC=CCCC=CC(=O)OC1C(C)C(=O)C=CCC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H35NO6/c1-17-14-18(2)26(33-25(32)13-8-6-4-5-7-11-21(17)28)19(3)22(29)12-9-10-20-15-23(30)27-24(31)16-20/h5,7-9,12-14,17,19-21,26,28H,4,6,10-11,15-16H2,1-3H3,(H,27,30,31)
InChIKeyWHBZZYNJIVYKBG-UHFFFAOYSA-N
XLogP3.34
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione?
The IUPAC name of 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione (CID 75046761) is 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione?
The canonical SMILES for 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione is CC1=CC(C)C(O)CC=CCCC=CC(=O)OC1C(C)C(=O)C=CCC1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione?
The InChIKey is WHBZZYNJIVYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-17-14-18(2)26(33-25(32)13-8-6-4-5-7-11-21(17)28)19(3)22(29)12-9-10-20-15-23(30)27-24(31)16-20/h5,7-9,12-14,17,19-21,26,28H,4,6,10-11,15-16H2,1-3H3,(H,27,30,31).
What are the key properties of 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione?
4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione has a molecular weight of 457.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 75046761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).