4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione

C26H37NO6 — CID 44543736

IUPAC4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
SMILESC/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C/C[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H37NO6/c1-17(21(28)12-9-10-20-15-23(30)27-24(31)16-20)14-18(2)26-19(3)22(29)11-7-5-4-6-8-13-25(32)33-26/h5,7,9,12,14,17,19-20,22,26,29H,4,6,8,10-11,13,15-16H2,1-3H3,(H,27,30,31)/b7-5+,12-9+,18-14+/t17-,19-,22+,26-/m0/s1
InChIKeyVRNPQERZVHSWCS-WUPKCMKUSA-N
MW459.58 g/mol
LogP3.57
Rot. Bonds6

About 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione

4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione (PubChem CID 44543736) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
PubChem CID44543736
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
SMILESC/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C/C[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H37NO6/c1-17(21(28)12-9-10-20-15-23(30)27-24(31)16-20)14-18(2)26-19(3)22(29)11-7-5-4-6-8-13-25(32)33-26/h5,7,9,12,14,17,19-20,22,26,29H,4,6,8,10-11,13,15-16H2,1-3H3,(H,27,30,31)/b7-5+,12-9+,18-14+/t17-,19-,22+,26-/m0/s1
InChIKeyVRNPQERZVHSWCS-WUPKCMKUSA-N
XLogP3.57
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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': '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-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
The IUPAC name of 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione (CID 44543736) is 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione is C/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)CCCC/C=C/C[C@@H](O)[C@@H]1C.
What is the InChIKey of 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
The InChIKey is VRNPQERZVHSWCS-WUPKCMKUSA-N. The full InChI is InChI=1S/C26H37NO6/c1-17(21(28)12-9-10-20-15-23(30)27-24(31)16-20)14-18(2)26-19(3)22(29)11-7-5-4-6-8-13-25(32)33-26/h5,7,9,12,14,17,19-20,22,26,29H,4,6,8,10-11,13,15-16H2,1-3H3,(H,27,30,31)/b7-5+,12-9+,18-14+/t17-,19-,22+,26-/m0/s1.
What are the key properties of 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione has a molecular weight of 459.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione is sourced from PubChem (CID 44543736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).