(2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide

C19H23NO4 — CID 15297708

IUPAC(2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide
SMILESO=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C19H23NO4/c21-15-12-14(17(23)19-18(15)24-19)20-16(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h1-2,4,7-8,11-13,15,18-19,21H,3,5-6,9-10H2,(H,20,22)/b2-1+,8-4+,11-7+/t15-,18+,19-/m1/s1
InChIKeyWUKHGHNKUYDSGO-NBISCXLTSA-N
MW329.40 g/mol
LogP1.95
Rot. Bonds5

About (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide

(2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide (PubChem CID 15297708) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide
PubChem CID15297708
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide
SMILESO=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C19H23NO4/c21-15-12-14(17(23)19-18(15)24-19)20-16(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h1-2,4,7-8,11-13,15,18-19,21H,3,5-6,9-10H2,(H,20,22)/b2-1+,8-4+,11-7+/t15-,18+,19-/m1/s1
InChIKeyWUKHGHNKUYDSGO-NBISCXLTSA-N
XLogP1.95
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide?
The IUPAC name of (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide (CID 15297708) is (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide?
The canonical SMILES for (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide is O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide?
The InChIKey is WUKHGHNKUYDSGO-NBISCXLTSA-N. The full InChI is InChI=1S/C19H23NO4/c21-15-12-14(17(23)19-18(15)24-19)20-16(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h1-2,4,7-8,11-13,15,18-19,21H,3,5-6,9-10H2,(H,20,22)/b2-1+,8-4+,11-7+/t15-,18+,19-/m1/s1.
What are the key properties of (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide?
(2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide has a molecular weight of 329.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-cyclohexyl-N-[(1S,5R,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide is sourced from PubChem (CID 15297708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).