5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid

C23H33NO6 — CID 6439619

IUPAC5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid
SMILESCC(C)=CC(C)CC(C)/C=C/C(=O)NC1=CC(O)(CCCCC(=O)O)C2OC2C1=O
InChIInChI=1S/C23H33NO6/c1-14(2)11-16(4)12-15(3)8-9-18(25)24-17-13-23(29,10-6-5-7-19(26)27)22-21(30-22)20(17)28/h8-9,11,13,15-16,21-22,29H,5-7,10,12H2,1-4H3,(H,24,25)(H,26,27)/b9-8+
InChIKeyPZLHSEIQCKXDHC-CMDGGOBGSA-N
MW419.52 g/mol
LogP2.90
Rot. Bonds11

About 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid

5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid (PubChem CID 6439619) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid
PubChem CID6439619
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid
SMILESCC(C)=CC(C)CC(C)/C=C/C(=O)NC1=CC(O)(CCCCC(=O)O)C2OC2C1=O
InChIInChI=1S/C23H33NO6/c1-14(2)11-16(4)12-15(3)8-9-18(25)24-17-13-23(29,10-6-5-7-19(26)27)22-21(30-22)20(17)28/h8-9,11,13,15-16,21-22,29H,5-7,10,12H2,1-4H3,(H,24,25)(H,26,27)/b9-8+
InChIKeyPZLHSEIQCKXDHC-CMDGGOBGSA-N
XLogP2.90
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid 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 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid?
The IUPAC name of 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid (CID 6439619) is 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid.
What is the SMILES notation for 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid?
The canonical SMILES for 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid is CC(C)=CC(C)CC(C)/C=C/C(=O)NC1=CC(O)(CCCCC(=O)O)C2OC2C1=O.
What is the InChIKey of 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid?
The InChIKey is PZLHSEIQCKXDHC-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H33NO6/c1-14(2)11-16(4)12-15(3)8-9-18(25)24-17-13-23(29,10-6-5-7-19(26)27)22-21(30-22)20(17)28/h8-9,11,13,15-16,21-22,29H,5-7,10,12H2,1-4H3,(H,24,25)(H,26,27)/b9-8+.
What are the key properties of 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid?
5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid has a molecular weight of 419.52 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid is sourced from PubChem (CID 6439619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).