(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol

C22H28O3 — CID 25265883

IUPAC(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol
SMILESCCC[C@@H](O)C#C/C=C/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H28O3/c1-2-16-21(23)17-12-10-8-6-4-3-5-7-9-11-14-19-24-22-18-13-15-20-25-22/h4,6,8,10,21-23H,2,11,13-16,18-20H2,1H3/b6-4+,10-8+/t21-,22?/m1/s1
InChIKeyOHWYRJYESYAWHZ-ZSVBGADESA-N
MW340.46 g/mol
LogP3.59
Rot. Bonds7

About (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol

(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol (PubChem CID 25265883) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol.

Molecular Properties

Compound Name(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol
PubChem CID25265883
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol
SMILESCCC[C@@H](O)C#C/C=C/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H28O3/c1-2-16-21(23)17-12-10-8-6-4-3-5-7-9-11-14-19-24-22-18-13-15-20-25-22/h4,6,8,10,21-23H,2,11,13-16,18-20H2,1H3/b6-4+,10-8+/t21-,22?/m1/s1
InChIKeyOHWYRJYESYAWHZ-ZSVBGADESA-N
XLogP3.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

(6S,9E)-2,10-dimethyl-3-(oxan-2-yloxy)dodeca-9,11-dien-4-yn-6-ol
CID 134957086
(5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol
CID 25269984
(4R,5E,7E,9E)-17-(oxan-2-yloxy)heptadeca-5,7,9-trien-11,13-diyn-4-ol
CID 25269985
9-[(Oxan-2-yl)oxy]non-1-en-6-yn-5-ol
CID 71418971
10-[(Oxan-2-yl)oxy]dec-1-en-6-yn-5-ol
CID 71418974
11-[(Oxan-2-yl)oxy]undec-1-en-6-yn-5-ol
CID 71418977
(6Z,8E)-3-methyl-1-(oxan-2-yloxy)deca-6,8-dien-4-yn-3-ol
CID 100971905
(6Z,8E)-1-(oxan-2-yloxy)deca-6,8-dien-4-yn-1-ol
CID 100971908

Frequently Asked Questions

What is the IUPAC name of (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol?
The IUPAC name of (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol (CID 25265883) is (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol.
What is the SMILES notation for (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol?
The canonical SMILES for (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol is CCC[C@@H](O)C#C/C=C/C=C/C#CC#CCCCOC1CCCCO1.
What is the InChIKey of (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol?
The InChIKey is OHWYRJYESYAWHZ-ZSVBGADESA-N. The full InChI is InChI=1S/C22H28O3/c1-2-16-21(23)17-12-10-8-6-4-3-5-7-9-11-14-19-24-22-18-13-15-20-25-22/h4,6,8,10,21-23H,2,11,13-16,18-20H2,1H3/b6-4+,10-8+/t21-,22?/m1/s1.
What are the key properties of (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol?
(4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol has a molecular weight of 340.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-5,11,13-triyn-4-ol is sourced from PubChem (CID 25265883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).