(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one

C21H36O4 — CID 14332139

IUPAC(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H36O4/c1-4-5-9-12-18(23)14-15-19-17(2)25-21(24-3)20(19)13-10-7-6-8-11-16-22/h14-15,20-22H,4-13,16H2,1-3H3/b15-14+/t20-,21-/m1/s1
InChIKeyNOGDLDXNDVOASX-YBYKEUDPSA-N
MW352.52 g/mol
LogP4.92
Rot. Bonds14

About (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one

(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one (PubChem CID 14332139) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
PubChem CID14332139
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H36O4/c1-4-5-9-12-18(23)14-15-19-17(2)25-21(24-3)20(19)13-10-7-6-8-11-16-22/h14-15,20-22H,4-13,16H2,1-3H3/b15-14+/t20-,21-/m1/s1
InChIKeyNOGDLDXNDVOASX-YBYKEUDPSA-N
XLogP4.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one 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

3,4-dimethylpentan-2-one;ethane;ethene;(Z)-3-ethenylpent-3-en-2-one;6-(1-hydroxybutoxy)-3,5-dimethylnonadecan-4-ol;methanol
CID 141849877
(E)-1-[(2R,3R)-2-methoxy-5-methyl-3-(7-triethylsilyloxyheptyl)-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 14376746
(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 15059852
7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal
CID 15059853
(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal
CID 15059854
methyl (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enoate
CID 21601460
2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
CID 143150250

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
The IUPAC name of (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one (CID 14332139) is (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one.
What is the SMILES notation for (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
The canonical SMILES for (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one is CCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCCO.
What is the InChIKey of (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
The InChIKey is NOGDLDXNDVOASX-YBYKEUDPSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-5-9-12-18(23)14-15-19-17(2)25-21(24-3)20(19)13-10-7-6-8-11-16-22/h14-15,20-22H,4-13,16H2,1-3H3/b15-14+/t20-,21-/m1/s1.
What are the key properties of (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one has a molecular weight of 352.52 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one is sourced from PubChem (CID 14332139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).