4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione

C28H43NO7 — CID 90429382

IUPAC4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
SMILESCOC1/C=C/CCC(C)CC(=O)OC(/C(C)=C/C(C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)C1O
InChIInChI=1S/C28H43NO7/c1-17-9-6-7-12-23(35-5)27(34)20(4)28(36-26(33)13-17)19(3)14-18(2)22(30)11-8-10-21-15-24(31)29-25(32)16-21/h7,12,14,17-18,20-21,23,27-28,34H,6,8-11,13,15-16H2,1-5H3,(H,29,31,32)/b12-7+,19-14+
InChIKeyXTQGOIWTFVAFFK-DXGLHLNISA-N
MW505.65 g/mol
LogP3.66
Rot. Bonds8

About 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione

4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione (PubChem CID 90429382) has the molecular formula C28H43NO7 and a molecular weight of 505.65 g/mol. Its IUPAC name is 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
PubChem CID90429382
Molecular FormulaC28H43NO7
Molecular Weight505.65 g/mol
Exact Mass505.30
IUPAC Name4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
SMILESCOC1/C=C/CCC(C)CC(=O)OC(/C(C)=C/C(C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)C1O
InChIInChI=1S/C28H43NO7/c1-17-9-6-7-12-23(35-5)27(34)20(4)28(36-26(33)13-17)19(3)14-18(2)22(30)11-8-10-21-15-24(31)29-25(32)16-21/h7,12,14,17-18,20-21,23,27-28,34H,6,8-11,13,15-16H2,1-5H3,(H,29,31,32)/b12-7+,19-14+
InChIKeyXTQGOIWTFVAFFK-DXGLHLNISA-N
XLogP3.66
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
The IUPAC name of 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione (CID 90429382) is 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione is COC1/C=C/CCC(C)CC(=O)OC(/C(C)=C/C(C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)C1O.
What is the InChIKey of 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
The InChIKey is XTQGOIWTFVAFFK-DXGLHLNISA-N. The full InChI is InChI=1S/C28H43NO7/c1-17-9-6-7-12-23(35-5)27(34)20(4)28(36-26(33)13-17)19(3)14-18(2)22(30)11-8-10-21-15-24(31)29-25(32)16-21/h7,12,14,17-18,20-21,23,27-28,34H,6,8-11,13,15-16H2,1-5H3,(H,29,31,32)/b12-7+,19-14+.
What are the key properties of 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione has a molecular weight of 505.65 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione is sourced from PubChem (CID 90429382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).