(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

C19H25NO4 — CID 10616501

IUPAC(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
SMILESCCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C19H25NO4/c1-5-6-7-11(2)8-12(3)9-13(4)19(23)20-14-10-15(21)17-18(24-17)16(14)22/h8-11,17-18H,5-7H2,1-4H3,(H,20,23)/b12-8+,13-9+/t11-,17+,18-/m0/s1
InChIKeyODNRJYKJJALIDG-YQFFCSARSA-N
MW331.41 g/mol
LogP2.62
Rot. Bonds7

About (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide (PubChem CID 10616501) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
PubChem CID10616501
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
SMILESCCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C19H25NO4/c1-5-6-7-11(2)8-12(3)9-13(4)19(23)20-14-10-15(21)17-18(24-17)16(14)22/h8-11,17-18H,5-7H2,1-4H3,(H,20,23)/b12-8+,13-9+/t11-,17+,18-/m0/s1
InChIKeyODNRJYKJJALIDG-YQFFCSARSA-N
XLogP2.62
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
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,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide?
The IUPAC name of (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide (CID 10616501) is (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide.
What is the SMILES notation for (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide?
The canonical SMILES for (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide is CCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=CC(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide?
The InChIKey is ODNRJYKJJALIDG-YQFFCSARSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-6-7-11(2)8-12(3)9-13(4)19(23)20-14-10-15(21)17-18(24-17)16(14)22/h8-11,17-18H,5-7H2,1-4H3,(H,20,23)/b12-8+,13-9+/t11-,17+,18-/m0/s1.
What are the key properties of (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide?
(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide has a molecular weight of 331.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide is sourced from PubChem (CID 10616501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).