2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H24N2O6 — CID 142964766

IUPAC2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC=N/C(OC1OC(C(=O)O)=CC(O)C1O)=C(\C=N\C)CC(/C=C\C)=C/C
InChIInChI=1S/C18H24N2O6/c1-5-7-11(6-2)8-12(10-19-3)16(20-4)26-18-15(22)13(21)9-14(25-18)17(23)24/h5-7,9-10,13,15,18,21-22H,4,8H2,1-3H3,(H,23,24)/b7-5-,11-6+,16-12+,19-10+
InChIKeyNSKZAIXUOXKLEL-UPYXHLORSA-N
MW364.40 g/mol
LogP1.57
Rot. Bonds8

About 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 142964766) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID142964766
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC=N/C(OC1OC(C(=O)O)=CC(O)C1O)=C(\C=N\C)CC(/C=C\C)=C/C
InChIInChI=1S/C18H24N2O6/c1-5-7-11(6-2)8-12(10-19-3)16(20-4)26-18-15(22)13(21)9-14(25-18)17(23)24/h5-7,9-10,13,15,18,21-22H,4,8H2,1-3H3,(H,23,24)/b7-5-,11-6+,16-12+,19-10+
InChIKeyNSKZAIXUOXKLEL-UPYXHLORSA-N
XLogP1.57
TPSA120.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic 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 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 142964766) is 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is C=N/C(OC1OC(C(=O)O)=CC(O)C1O)=C(\C=N\C)CC(/C=C\C)=C/C.
What is the InChIKey of 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NSKZAIXUOXKLEL-UPYXHLORSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-5-7-11(6-2)8-12(10-19-3)16(20-4)26-18-15(22)13(21)9-14(25-18)17(23)24/h5-7,9-10,13,15,18,21-22H,4,8H2,1-3H3,(H,23,24)/b7-5-,11-6+,16-12+,19-10+.
What are the key properties of 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,4Z,5Z)-4-ethylidene-1-(methylideneamino)-2-(methyliminomethyl)hepta-1,5-dienoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 142964766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).