4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione

C26H37NO6 — CID 44543717

IUPAC4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione
SMILESC/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C/C=C\[C@@H]1C
InChIInChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8,10,12,17-18,20-21,26,28H,5,7,9,11,13-16H2,1-3H3,(H,27,30,31)/b6-4+,10-8-,19-12+/t17-,18-,21+,26+/m0/s1
InChIKeyQNCFXSXKMXNDOK-CDGPMMGTSA-N
MW459.58 g/mol
LogP3.57
Rot. Bonds7

About 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione

4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione (PubChem CID 44543717) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione
PubChem CID44543717
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione
SMILESC/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C/C=C\[C@@H]1C
InChIInChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8,10,12,17-18,20-21,26,28H,5,7,9,11,13-16H2,1-3H3,(H,27,30,31)/b6-4+,10-8-,19-12+/t17-,18-,21+,26+/m0/s1
InChIKeyQNCFXSXKMXNDOK-CDGPMMGTSA-N
XLogP3.57
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione?
The IUPAC name of 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione (CID 44543717) is 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione is C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C/C=C\[C@@H]1C.
What is the InChIKey of 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione?
The InChIKey is QNCFXSXKMXNDOK-CDGPMMGTSA-N. The full InChI is InChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8,10,12,17-18,20-21,26,28H,5,7,9,11,13-16H2,1-3H3,(H,27,30,31)/b6-4+,10-8-,19-12+/t17-,18-,21+,26+/m0/s1.
What are the key properties of 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione?
4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione has a molecular weight of 459.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4Z,6E)-3-methyl-12-oxo-1-oxacyclododeca-4,6-dien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione is sourced from PubChem (CID 44543717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).