4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione

C26H37NO6 — CID 44563545

IUPAC4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione
SMILESC/C1=C/[C@@H](C)CC/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(18(2)12-17)19(3)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,9,11-12,17,19-21,26,28H,5,7-8,10,13-16H2,1-3H3,(H,27,30,31)/b6-4+,11-9+,18-12-/t17-,19+,21+,26-/m0/s1
InChIKeyRRUGEVGSYUICHY-NJHWWSOLSA-N
MW459.58 g/mol
LogP3.57
Rot. Bonds6

About 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione

4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione (PubChem CID 44563545) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione
PubChem CID44563545
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione
SMILESC/C1=C/[C@@H](C)CC/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(18(2)12-17)19(3)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,9,11-12,17,19-21,26,28H,5,7-8,10,13-16H2,1-3H3,(H,27,30,31)/b6-4+,11-9+,18-12-/t17-,19+,21+,26-/m0/s1
InChIKeyRRUGEVGSYUICHY-NJHWWSOLSA-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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione?
The IUPAC name of 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione (CID 44563545) is 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione is C/C1=C/[C@@H](C)CC/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione?
The InChIKey is RRUGEVGSYUICHY-NJHWWSOLSA-N. The full InChI is InChI=1S/C26H37NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(18(2)12-17)19(3)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,9,11-12,17,19-21,26,28H,5,7-8,10,13-16H2,1-3H3,(H,27,30,31)/b6-4+,11-9+,18-12-/t17-,19+,21+,26-/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione?
4-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]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-[(2R,5S)-5-[(2R,3Z,5S,8E,12E)-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione is sourced from PubChem (CID 44563545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).