(5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide

C18H21NO5 — CID 165368402

IUPAC(5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)NCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H21NO5/c1-12-10-15(21)17(18(23)24-12)14(20)8-5-9-16(22)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,20H,5,8-11H2,1H3,(H,19,22)/b17-14+/t12-/m1/s1
InChIKeyDLZFFHBKRBYNMS-YVYFARNLSA-N
MW331.37 g/mol
LogP2.19
Rot. Bonds6

About (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide

(5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide (PubChem CID 165368402) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide.

Molecular Properties

Compound Name(5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
PubChem CID165368402
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)NCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H21NO5/c1-12-10-15(21)17(18(23)24-12)14(20)8-5-9-16(22)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,20H,5,8-11H2,1H3,(H,19,22)/b17-14+/t12-/m1/s1
InChIKeyDLZFFHBKRBYNMS-YVYFARNLSA-N
XLogP2.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
The IUPAC name of (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide (CID 165368402) is (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide.
What is the SMILES notation for (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
The canonical SMILES for (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide is C[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)NCc2ccccc2)C(=O)O1.
What is the InChIKey of (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
The InChIKey is DLZFFHBKRBYNMS-YVYFARNLSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-10-15(21)17(18(23)24-12)14(20)8-5-9-16(22)19-11-13-6-3-2-4-7-13/h2-4,6-7,12,20H,5,8-11H2,1H3,(H,19,22)/b17-14+/t12-/m1/s1.
What are the key properties of (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
(5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide has a molecular weight of 331.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-benzyl-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide is sourced from PubChem (CID 165368402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).